Ceramics & Hard Materials

Transition-Metal Borides

Metallic ceramics (TiB2, ReB2, MgB2) combining metal-like conductivity with near-diamond hardness. TiB2 lines aluminum smelters; MgB2 superconducts at 39 K.

At a glance

Class Statistics

Compounds Tracked
889
Multi-Source DFT
0
With Synthesis Routes
7
Avg. Agreement
0.93 / 1.00
Overview

What are Transition-Metal Borides?

Transition-metal borides represent a unique class of materials that bridge the gap between metallic conductors and structural ceramics. Chemically, these compounds consist of transition metals bonded to boron atoms, forming complex crystal lattices that often feature covalent boron-boron networks interspersed with metallic bonding. This hybrid electronic structure is the source of their remarkable physical properties, most notably their extreme hardness, high melting points, and excellent thermal and electrical conductivity. Because of these characteristics, transition-metal borides are frequently categorized as ultra-hard ceramics. They are essential in industrial applications requiring high wear resistance and chemical stability under harsh conditions. For instance, titanium diboride is widely utilized in aluminum smelting because it resists corrosion from molten metal while maintaining structural integrity. Beyond structural utility, this class includes materials with intriguing quantum properties; magnesium diboride, for example, is a well-known superconductor that functions at temperatures significantly higher than many conventional metallic superconductors. Other notable members include rhenium diboride, which is studied for its exceptional hardness and potential in high-pressure research, and tungsten borides, which are explored for their ability to balance hardness with fracture toughness. As research into these materials advances, they continue to be at the forefront of developing next-generation cutting tools, protective coatings, and advanced electronic components. Their versatility stems from the ability to tune the metal-to-boron ratio, allowing scientists to tailor the material's mechanical and electronic behavior for specific technological needs.

Members

Top Transition-Metal Borides

Ranked by data richness — literature synthesis coverage, multi-source DFT corroboration, and patent activity.

FormulaBand GapBest EAH (eV/atom)StabilityDFT SourcesRecipes
MgB20.20 eV0.0000Stable112
B2MgMetallic / not reported0.0000On hull (stable)—12
B2Mg1Metallic / not reported—Not assessed—12
B4Mg2Metallic / not reported—Not assessed—12
B8Mg4Metallic / not reported—Not assessed—12
B16Mg8Metallic / not reported—Not assessed—12
B6Mg3Metallic / not reported—Not assessed—12
BMo0.57 eV0.0000Stable10
TiB2Metallic / not reported0.0000Stable10
BMo2Metallic / not reported0.0174Stable10
BWMetallic / not reported0.0000Stable10
ZrB2Metallic / not reported0.0000Stable10
B3MoMetallic / not reported0.0000Stable10
MgB40.51 eV0.0000On hull (stable)—0
B2MoMetallic / not reported0.0000Stable10
B2Mo3Metallic / not reported0.0114Stable10
B2WMetallic / not reported0.0000Stable10
BW2Metallic / not reported0.0000Unstable10
B7Mg1.46 eV0.0000On hull (stable)—0
CrB2Metallic / not reported0.0642Metastable10
HfB2Metallic / not reported0.0000Stable10
NbB2Metallic / not reported0.0000Stable10
VB2Metallic / not reported0.0000Stable10
B4WMetallic / not reported0.5989Unstable10
MgB71.59 eV0.0000On hull (stable)—0
B4Mg0.36 eV0.0000On hull (stable)—0
B5Mo2Metallic / not reported0.4355Unstable10
Cr2BMetallic / not reported0.0000Stable10
CrBMetallic / not reported0.0000Stable10
HfBMetallic / not reported0.2947Unstable10
MgBMetallic / not reported0.1593Unstable10
NbBMetallic / not reported0.0000Stable10
Ta2BMetallic / not reported0.0337Metastable10
TaBMetallic / not reported0.0000Stable10
TaB2Metallic / not reported0.0000Stable10
Ti2BMetallic / not reported0.1273Unstable10
TiBMetallic / not reported0.0000Stable10
VBMetallic / not reported0.0000Stable10
ZrBMetallic / not reported0.0696Unstable10
B5W2Metallic / not reported0.4910Unstable10
B4MoMetallic / not reported0.0071Unstable10
MgB120.59 eV0.0793Metastable—0
Nb3B2Metallic / not reported0.0000Stable10
CrB4Metallic / not reported0.0000Stable10
V2B3Metallic / not reported0.0000Stable10
B2W3Metallic / not reported0.0381Metastable—0
BW3Metallic / not reported0.7136Above hull—0
MgB3Metallic / not reported0.4138Unstable10
Ta3B2Metallic / not reported0.0000Stable10
Ti3B4Metallic / not reported0.0000Stable10
Reference

Frequently Asked Questions

How many transition-metal borides are in the database?

889 transition-metal borides are tracked, of which 0 have multi-source DFT validation and 7 have documented synthesis routes.

More questions
What is the most data-rich transition-metal boride?
MgB2 is the most thoroughly characterized, with 58 reported structures.
Which transition-metal boride has the widest band gap?
Among the top compounds, MgB7 has the widest reported DFT band gap (1.59 eV).
What makes transition-metal borides different from standard ceramics?
Unlike traditional ceramics which are typically electrical insulators, transition-metal borides exhibit metallic conductivity due to their unique electronic structure while retaining the high hardness and thermal stability associated with ceramic materials.
Why are these materials important for industrial smelting?
Transition-metal borides like titanium diboride are highly resistant to chemical attack by molten aluminum and possess excellent wettability, making them ideal for lining electrolytic cells used in aluminum production.
Are all transition-metal borides superconducting?
No, superconductivity is not a universal property of this class. While magnesium diboride is a notable superconductor, most transition-metal borides are primarily valued for their mechanical hardness and thermal properties rather than their electronic phase transitions.
How does the boron content influence the material's properties?
The boron content dictates the formation of covalent networks within the crystal lattice. Higher boron concentrations generally increase the hardness and stiffness of the material, whereas the metallic component influences the electrical and thermal conductivity.
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