B4Nd4O12
Neodymium borate
This compound is a crystalline material composed of neodymium, boron, and oxygen. It is primarily utilized in the field of optics and photonics due to its favorable structural properties for laser host materials.
BNdO
Overview
Key Properties
Cross-validated computational properties for B4Nd4O12, 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.
4.70–5.07 eV
Range across DFT structures
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.
0.000 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.
On hull (stable)
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
6
4 databases, 3 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for B4Nd4O12, 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. |
|---|---|---|---|---|---|
| Pnma (No. 62) | orthorhombic | 4.70 | 0.0000 | -8.725 | 5.76 |
| P-1 (No. 2) | triclinic | 5.07 | 0.0014 | -8.724 | 5.59 |
| P-1 (No. 2) | — | — | — | — | — |
| Pnma (No. 62) | — | — | — | — | — |
| No. 0 | unknown | — | — | — | 2.79 |
| — | — | — | — | — | 5.35 |
Uses
Applications
Where B4Nd4O12 is used.
Solid-state lasersOptical materialsPhosphor development
Reference
Frequently Asked Questions
Common questions about B4Nd4O12, answered from cross-validated data.
What is B4Nd4O12?
This compound is a crystalline material composed of neodymium, boron, and oxygen. It is primarily utilized in the field of optics and photonics due to its favorable structural properties for laser host materials.
More questions
What is B4Nd4O12 used for?
B4Nd4O12 is used in solid-state lasers, optical materials, and phosphor development.
What is the band gap of B4Nd4O12?
B4Nd4O12 has a DFT-computed band gap of 4.70–5.07 eV across 6 reported structures.
Is B4Nd4O12 a metal, semiconductor, or insulator?
With a wide band gap up to 5.07 eV it is an insulator / wide-band-gap material.
Is B4Nd4O12 thermodynamically stable?
Yes — B4Nd4O12 sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of B4Nd4O12?
The lowest-energy reported polymorph of B4Nd4O12 is orthorhombic symmetry, space group Pnma (No. 62).
What is the density of B4Nd4O12?
The computed density of the ground-state structure of B4Nd4O12 is 5.76 g/cm³.
How many polymorphs of B4Nd4O12 are known?
6 structures of B4Nd4O12 are reported across 4 databases, spanning 3 distinct space groups.
What elements does B4Nd4O12 contain?
B4Nd4O12 contains B, Nd, and O (3 elements).
Where does the data for B4Nd4O12 come from?
B4Nd4O12 data is cross-referenced from materials_project, aflow, cod, omat24.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- aflow — Data from AFLOW. Cite: Curtarolo et al., Comp. Mater. Sci. 58, 218 (2012).
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
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