material
Ta2BN3
ID:
mp-972309
DOI:
10.17188/1313802
- Structure is highly unstable (calculated energy above hull > 100 meV).
Final Magnetic Moment-0.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNon-magnetic |
Formation Energy / Atom-0.273 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom1.128 eVThe energy of decomposition of this material into the set of most stable materials at this chemical composition, in eV/atom. Stability is tested against all potential chemical combinations that result in the material's composition. For example, a Co2O3 structure would be tested for decomposition against other Co2O3 structures, against Co and O2 mixtures, and against CoO and O2 mixtures. |
Density9.54 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToTaN + BN |
Band Gap0.000 eVIn general, band gaps computed with common exchange-correlation functionals such as the LDA and GGA are severely underestimated. Typically the disagreement is reported to be ~50% in the literature. Some internal testing by the Materials Project supports these statements; typically, we find that band gaps are underestimated by ~40%. We additionally find that several known insulators are predicted to be metallic. |
Hermann MauguinP6/mmm [191] |
Hall-P 6 2 |
Point Group6/mmm |
Crystal Systemhexagonal |
Band Structure
Density of States
sign indicates spin ↑ ↓
- Cu
- Ag
- Mo
- Fe
Calculated powder diffraction pattern; note that peak spacings may be affected due to inaccuracies in calculated cell volume, which is typically overestimated on average by 3% (+/- 6%)
X-Ray Absorption Spectra
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Substrates
Reference for minimal coincident interface area (MCIA) and elastic energy:substrate orientation:
| substrate material | substrate orientation | film orientation | MCIA† [Å2] |
|---|---|---|---|
| LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 25.6 |
| LaAlO3 (mp-2920) | <1 0 0> | <1 0 1> | 149.3 |
| LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 76.9 |
| LaAlO3 (mp-2920) | <1 1 1> | <0 0 1> | 128.1 |
| AlN (mp-661) | <0 0 1> | <0 0 1> | 25.6 |
| AlN (mp-661) | <1 0 0> | <1 1 0> | 185.7 |
| AlN (mp-661) | <1 0 1> | <1 0 0> | 122.5 |
| AlN (mp-661) | <1 1 0> | <1 0 0> | 107.2 |
| AlN (mp-661) | <1 1 1> | <1 0 0> | 168.5 |
| ZnSe (mp-1190) | <1 0 0> | <1 1 0> | 159.2 |
| ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 318.4 |
| ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 179.4 |
| CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 30.6 |
| KTaO3 (mp-3614) | <1 0 0> | <1 1 1> | 147.5 |
| KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 159.2 |
| KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 245.1 |
| CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 122.5 |
| CeO2 (mp-20194) | <1 1 1> | <1 1 1> | 258.2 |
| GaAs (mp-2534) | <1 0 0> | <1 1 0> | 159.2 |
| GaAs (mp-2534) | <1 1 0> | <1 1 0> | 318.4 |
| GaAs (mp-2534) | <1 1 1> | <0 0 1> | 179.4 |
| CdS (mp-672) | <0 0 1> | <0 0 1> | 102.5 |
| CdS (mp-672) | <1 0 0> | <1 0 0> | 229.8 |
| CdS (mp-672) | <1 0 1> | <1 1 1> | 221.3 |
| CdS (mp-672) | <1 1 0> | <1 0 1> | 238.8 |
| CdS (mp-672) | <1 1 1> | <1 0 0> | 199.1 |
| BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 352.3 |
| GaN (mp-804) | <0 0 1> | <1 0 0> | 107.2 |
| GaN (mp-804) | <1 0 0> | <1 1 0> | 132.7 |
| GaN (mp-804) | <1 0 1> | <1 1 0> | 185.7 |
| LiF (mp-1138) | <1 0 0> | <1 1 1> | 147.5 |
| LiF (mp-1138) | <1 1 0> | <1 1 0> | 159.2 |
| LiF (mp-1138) | <1 1 1> | <1 0 0> | 306.3 |
| GaN (mp-804) | <1 1 0> | <1 0 0> | 168.5 |
| GaN (mp-804) | <1 1 1> | <1 0 1> | 29.9 |
| SiO2 (mp-6930) | <0 0 1> | <1 1 1> | 258.2 |
| SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 107.2 |
| SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 291.0 |
| SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 46.0 |
| Te2W (mp-22693) | <0 0 1> | <1 1 0> | 238.8 |
| Te2W (mp-22693) | <0 1 1> | <1 0 0> | 229.8 |
| Te2W (mp-22693) | <1 0 0> | <1 1 1> | 295.1 |
| KCl (mp-23193) | <1 0 0> | <1 1 1> | 332.0 |
| YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 179.4 |
| YVO4 (mp-19133) | <1 0 1> | <1 1 0> | 132.7 |
| YVO4 (mp-19133) | <1 1 0> | <1 1 1> | 258.2 |
| YVO4 (mp-19133) | <1 1 1> | <1 0 0> | 260.4 |
| DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 30.6 |
| DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 214.4 |
| DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 107.2 |
Elasticity
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Similar Structures
Explanation of dissimilarity measure: Documentation.| material | dissimilarity | Ehull | # of elements |
|---|---|---|---|
| TaN (mp-570454) | 0.6464 | 1.319 | 2 |
| TaN2 (mp-1019271) | 0.0491 | 0.965 | 2 |
| TaN (mp-1497) | 0.4107 | 0.447 | 2 |
| TlPt (mp-11553) | 0.5460 | 0.603 | 2 |
| Hf2TaN3 (mp-1018710) | 0.5076 | 0.504 | 3 |
| Ta2TiN3 (mp-1019270) | 0.4183 | 0.479 | 3 |
| Ta2CN3 (mp-979265) | 0.0975 | 1.200 | 3 |
| Ta2N3F (mp-1019281) | 0.0061 | 0.555 | 3 |
| Ta2N3O (mp-1019262) | 0.0314 | 0.969 | 3 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points35 |
U Values-- |
PseudopotentialsVASP PAW: Ta_pv B N |
Final Energy/Atom-9.3130 eV |
Corrected Energy-55.8782 eV
-55.8782 eV = -55.8782 eV (uncorrected energy)
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 182349
Submitted by
Displaying lattice parameters for primitive cell; note that calculated cell volumes are typically overestimated on average by 3% (+/- 6%). Note the primitive cell may appear less symmetric than the conventional cell representation (see "Structure Type" selector below the 3d structure)