ZrB
ZrB has a DFT band gap of Metallic / not reported across 258 reported structures in 36 space groups; its lowest-energy polymorph is hexagonal (P63/mmc (No. 194)). Cross-validated across 4 computational databases.
At a glance
Key Properties
Cross-validated computational properties for ZrB, aggregated across 4 databases.
Band GapEnergy needed to move an electron from the valence band to the conduction band. Lower or zero values tend to behave more metallic; larger gaps are more insulating or semiconducting.
Metallic / not reported
Energy Above HullThermodynamic distance from the most stable set of competing phases. 0 eV/atom is on the convex hull; small positive values may still be experimentally accessible.
0.330 eV/atom
Best (lowest) across sources
StabilityA plain-language summary of the best reported energy-above-hull result. It reflects whether the lowest-energy structure is on, near, or far from the stability hull.
Above hull
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
258
4 databases, 36 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for ZrB, ranked by energy above hull.
| Space GroupSymmetry classification of the crystal arrangement. The number is the international space-group index. | Crystal SystemBroad lattice family, such as cubic, tetragonal, monoclinic, or triclinic, derived from unit-cell symmetry. | Band Gap (eV)Electronic gap calculated for this specific reported structure, measured in electronvolts. | E above hull (eV/atom)Thermodynamic distance from the convex hull for this structure, normalized per atom. Lower is generally more stable. | E/atom (eV)Computed total energy normalized per atom. Use energy above hull, not this value alone, when comparing stability. | Density (g/cm³)Mass per relaxed crystal volume, reported in grams per cubic centimeter. |
|---|---|---|---|---|---|
| P63/mmc (No. 194) | hexagonal | 0.00 | 0.3296 | -15.519 | 5.71 |
| P-6m2 (No. 187) | hexagonal | 0.00 | 0.3311 | -15.517 | 5.72 |
| Fm-3m (No. 225) | cubic | 0.00 | 0.3668 | -15.481 | 5.72 |
| I4/m (No. 87) | Tetragonal | — | — | — | 4.52 |
| P-6m2 (No. 187) | — | — | — | — | — |
| P1 (No. 1) | Triclinic | — | — | — | 4.44 |
| Cm (No. 8) | Monoclinic | — | — | — | 5.31 |
| Cm (No. 8) | Monoclinic | — | — | — | 5.15 |
| Cm (No. 8) | Monoclinic | — | — | — | 3.90 |
| Cm (No. 8) | Monoclinic | — | — | — | 4.21 |
| P-1 (No. 2) | Triclinic | — | — | — | 5.43 |
| P1 (No. 1) | Triclinic | — | — | — | 2.85 |
Reference
Frequently Asked Questions
Common questions about ZrB, answered from cross-validated data.
What is the band gap of ZrB?
ZrB is computed to be metallic (no band gap) in the reported DFT structures.
More questions
Is ZrB a metal, semiconductor, or insulator?
Computed band structures report no gap, so it is metallic.
Is ZrB thermodynamically stable?
ZrB has a lowest energy above hull of 0.330 eV/atom (above hull).
What is the crystal structure of ZrB?
The lowest-energy reported polymorph of ZrB is hexagonal symmetry, space group P63/mmc (No. 194).
What is the density of ZrB?
The computed density of the ground-state structure of ZrB is 5.71 g/cm³.
How many polymorphs of ZrB are known?
258 structures of ZrB are reported across 4 databases, spanning 36 distinct space groups.
What elements does ZrB contain?
ZrB contains B and Zr (2 elements).
Where does the data for ZrB come from?
ZrB data is cross-referenced from materials_project, mpaloe, jarvis.
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Related Compounds
Other Ultra-High-Temperature Ceramics in the database.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- mpaloe — Data from mpaloe.
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
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