material

BN

ID:

mp-601223

DOI:

10.17188/1277314

Warnings: [?]
  1. Volume change > 20.0%

Tags: Boron nitride

Material Details

Final Magnetic Moment
0.000 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
Non-magnetic
Formation Energy / Atom
1.071 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
2.543 eV

The 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.

Density
3.47 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
BN
Band Gap
0.000 eV

In 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.

Space Group

Hermann Mauguin
P63/mmc [194]
Hall
-P 6c 2c
Point Group
6/mmm
Crystal System
hexagonal
We have not yet calculated a detailed bandstructure for this material
  • 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

FEFF XANES

Select an element to display a spectrum averaged over all sites of that element in the structure.

Apply Gaussian smoothing:

0 eV
3 eV
FWHM: 0 eV

Download spectra for every symmetrically equivalent absorption site in the structure.

Download FEFF Input parameters.

Warning: These results are intended to be semi-quantitative in that corrections, such as edge shifts and Debye-Waller damping, have not been included.

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
CdS (mp-672) <1 0 0> <0 0 1> -8.113 86.3
Fe2O3 (mp-24972) <1 1 1> <0 0 1> -6.341 253.4
ZrO2 (mp-2858) <0 1 1> <0 0 1> -5.981 194.1
ZrO2 (mp-2858) <0 0 1> <0 0 1> -5.419 221.1
Fe3O4 (mp-19306) <1 0 0> <0 0 1> -5.321 215.7
InAs (mp-20305) <1 0 0> <0 0 1> -5.168 194.1
ZnTe (mp-2176) <1 0 0> <0 0 1> -5.085 194.1
TiO2 (mp-390) <1 0 1> <0 0 1> -4.944 280.4
MgO (mp-1265) <1 0 0> <0 0 1> -4.805 53.9
GaSe (mp-1943) <1 1 1> <0 0 1> -4.514 242.6
CdSe (mp-2691) <1 0 0> <0 0 1> -4.270 194.1
PbS (mp-21276) <1 0 0> <0 0 1> -4.162 107.8
GaSb (mp-1156) <1 0 0> <0 0 1> -4.059 194.1
MoSe2 (mp-1634) <1 0 0> <0 0 1> -3.977 210.3
PbSe (mp-2201) <1 0 0> <0 0 1> -3.781 194.1
YAlO3 (mp-3792) <1 0 1> <0 0 1> -3.358 296.5
KP(HO2)2 (mp-23959) <1 0 0> <0 0 1> -3.101 231.8
AlN (mp-661) <1 1 1> <0 0 1> -3.033 167.1
Al2O3 (mp-1143) <1 0 1> <0 0 1> -2.794 328.9
BaTiO3 (mp-5986) <0 0 1> <0 0 1> -2.780 172.5
Fe2O3 (mp-24972) <1 1 0> <0 0 1> -2.722 242.6
KP(HO2)2 (mp-23959) <0 0 1> <0 0 1> -2.549 231.8
BN (mp-984) <1 1 0> <0 0 1> -2.448 32.3
Ge3(BiO3)4 (mp-23560) <1 0 0> <0 0 1> -2.364 231.8
CdS (mp-672) <1 1 0> <0 0 1> -2.333 248.0
InP (mp-20351) <1 0 0> <0 0 1> -1.991 107.8
Fe2O3 (mp-24972) <1 0 1> <0 0 1> -1.901 215.7
InP (mp-20351) <1 1 0> <0 0 1> -1.773 151.0
LiAlO2 (mp-3427) <1 0 1> <0 0 1> -1.769 291.1
SiC (mp-11714) <1 1 0> <0 0 1> -1.698 167.1
KTaO3 (mp-3614) <1 0 0> <0 0 1> -1.665 204.9
Al (mp-134) <1 0 0> <0 0 1> -1.609 204.9
KCl (mp-23193) <1 1 0> <0 0 1> -1.574 280.4
Ga2O3 (mp-886) <1 0 0> <0 0 1> -1.541 91.7
CdS (mp-672) <1 1 1> <1 0 1> -1.516 159.1
Te2Mo (mp-602) <1 1 0> <0 0 1> -1.511 188.7
C (mp-66) <1 0 0> <0 0 1> -1.442 64.7
KP(HO2)2 (mp-23959) <0 1 0> <0 0 1> -1.440 231.8
ZrO2 (mp-2858) <1 0 0> <1 0 0> -1.427 197.8
BaF2 (mp-1029) <1 0 0> <0 0 1> -1.265 194.1
Ga2O3 (mp-886) <1 1 1> <0 0 1> -1.265 248.0
LiGaO2 (mp-5854) <0 1 1> <0 0 1> -1.253 43.1
GdScO3 (mp-5690) <1 1 0> <1 0 1> -1.228 195.8
Te2W (mp-22693) <1 0 0> <1 0 1> -1.211 97.9
MgO (mp-1265) <1 1 1> <1 1 0> -1.171 95.2
TbScO3 (mp-31119) <1 1 0> <1 0 1> -1.089 195.8
C (mp-48) <1 0 1> <0 0 1> -1.053 59.3
SiO2 (mp-6930) <1 0 1> <0 0 1> -1.034 107.8
Mg (mp-153) <1 0 1> <0 0 1> -0.999 204.9
DyScO3 (mp-31120) <1 1 0> <1 0 1> -0.903 195.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
-78 1375 963 -0 0 0
1375 -78 963 0 -0 0
963 963 -77 -0 0 -0
0 -0 -0 -52 -0 0
-0 0 0 -0 -52 0
0 0 -0 0 0 -726
Compliance Tensor Sij (10-12Pa-1)
-0.3 0.4 0.5 0 0 0
0.4 -0.3 0.5 0 0 0
0.5 0.5 -0.7 0 0 0
0 0 0 -19.1 0 0
0 0 0 0 -19.1 0
0 0 0 0 0 -1.4
Shear Modulus GV
-402 GPa
Bulk Modulus KV
708 GPa
Shear Modulus GR
-116 GPa
Bulk Modulus KR
721 GPa
Shear Modulus GVRH
-259 GPa
Bulk Modulus KVRH
715 GPa
Elastic Anisotropy
12.30
Poisson's Ratio
0.71

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
31
U Values
--
Pseudopotentials
VASP PAW: B N
Final Energy/Atom
-6.2442 eV
Corrected Energy
-24.9768 eV
-24.9768 eV = -24.9768 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 27986

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)