material
BH6N
ID:
mp-569187
DOI:
10.17188/1272906
Final Magnetic Moment0.000 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-0.443 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.001 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. |
Density0.76 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToBH6N |
Band Gap6.066 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 MauguinPmn21 [31] |
HallP 2ac 2 |
Point Groupmm2 |
Crystal Systemorthorhombic |
Band Structure
Density of States
sign indicates spin ↑ ↓
X-Ray Diffraction
-
Select radiation source:
- 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
Select an element to display a spectrum averaged over all sites of that element in the structure.
Apply Gaussian smoothing:
Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
Substrates
Reference for minimal coincident interface area (MCIA) and elastic energy:substrate orientation:
| substrate material | substrate orientation | film orientation | MCIA† [Å2] |
|---|---|---|---|
| LaAlO3 (mp-2920) | <1 1 0> | <1 0 0> | 244.9 |
| AlN (mp-661) | <1 0 0> | <0 1 0> | 107.1 |
| AlN (mp-661) | <1 1 1> | <1 1 0> | 114.5 |
| CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 124.1 |
| GaAs (mp-2534) | <1 0 0> | <1 0 0> | 299.3 |
| BaF2 (mp-1029) | <1 0 0> | <1 1 1> | 318.7 |
| BaF2 (mp-1029) | <1 1 0> | <1 1 1> | 227.6 |
| GaN (mp-804) | <0 0 1> | <0 0 1> | 223.4 |
| GaN (mp-804) | <1 0 1> | <0 0 1> | 273.0 |
| KCl (mp-23193) | <1 0 0> | <0 0 1> | 322.6 |
| DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 124.1 |
| DyScO3 (mp-31120) | <0 1 0> | <0 1 0> | 133.8 |
| DyScO3 (mp-31120) | <0 1 1> | <0 1 0> | 53.5 |
| DyScO3 (mp-31120) | <1 0 1> | <0 1 1> | 292.0 |
| DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 124.1 |
| DyScO3 (mp-31120) | <1 1 1> | <0 1 0> | 214.1 |
| InAs (mp-20305) | <1 0 0> | <0 0 1> | 322.6 |
| InAs (mp-20305) | <1 1 0> | <0 0 1> | 322.6 |
| LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 299.3 |
| LaAlO3 (mp-2920) | <1 0 0> | <0 1 0> | 214.1 |
| LaAlO3 (mp-2920) | <1 0 1> | <1 0 0> | 299.3 |
| AlN (mp-661) | <0 0 1> | <0 1 0> | 133.8 |
| AlN (mp-661) | <1 0 1> | <0 1 0> | 240.9 |
| AlN (mp-661) | <1 1 0> | <0 1 0> | 26.8 |
| ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 299.3 |
| CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 81.6 |
| KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 124.1 |
| KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 299.3 |
| KTaO3 (mp-3614) | <1 1 1> | <1 0 1> | 147.3 |
| GaN (mp-804) | <1 0 0> | <1 1 1> | 136.6 |
| GaN (mp-804) | <1 1 0> | <1 1 0> | 114.5 |
| GaN (mp-804) | <1 1 1> | <0 0 1> | 124.1 |
| SiO2 (mp-6930) | <0 0 1> | <1 1 0> | 152.7 |
| SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 26.8 |
| SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 248.2 |
| SiO2 (mp-6930) | <1 1 0> | <0 1 0> | 187.3 |
| KCl (mp-23193) | <1 1 0> | <1 1 1> | 227.6 |
| CdS (mp-672) | <0 0 1> | <0 1 1> | 182.5 |
| CdS (mp-672) | <1 0 0> | <1 1 1> | 91.0 |
| CdS (mp-672) | <1 0 1> | <1 1 0> | 305.3 |
| CdS (mp-672) | <1 1 0> | <1 0 1> | 147.3 |
| CdS (mp-672) | <1 1 1> | <1 1 0> | 152.7 |
| LiF (mp-1138) | <1 0 0> | <1 0 1> | 184.1 |
| LiF (mp-1138) | <1 1 0> | <0 1 0> | 214.1 |
| LiF (mp-1138) | <1 1 1> | <0 1 1> | 146.0 |
| Te2W (mp-22693) | <1 1 0> | <1 0 1> | 110.5 |
| YVO4 (mp-19133) | <0 0 1> | <0 1 1> | 109.5 |
| YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 326.5 |
| YVO4 (mp-19133) | <1 1 1> | <0 0 1> | 248.2 |
| TePb (mp-19717) | <1 0 0> | <0 1 1> | 219.0 |
Elasticity
A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.
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Similar Structures
Explanation of dissimilarity measure: Documentation.Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points8 |
U Values-- |
PseudopotentialsVASP PAW: B H N |
Final Energy/Atom-4.7012 eV |
Corrected Energy-75.2196 eV
-75.2196 eV = -75.2196 eV (uncorrected energy)
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 164032
- 164033
- 180547
- 182300
- 181932
- 164029
- 182301
- 159678
- 161308
- 161309
- 164030
- 164031
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)