material

BN

ID:

mp-629015

DOI:

10.17188/1278953


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
-1.468 eV

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

Energy Above Hull / Atom
0.003 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
2.07 g/cm3

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

Decomposes To
BN
Band Gap
3.969 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

Band Structure

Density of States
Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

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

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]
Bi2Se3 (mp-541837) <0 0 1> <1 0 0> 0.000 91.3
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.001 38.4
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.001 38.4
Ge3(BiO3)4 (mp-23560) <1 1 1> <0 0 1> 0.006 197.3
GdScO3 (mp-5690) <1 0 1> <1 1 0> 0.007 221.4
InP (mp-20351) <1 0 0> <1 0 1> 0.008 286.0
BN (mp-984) <0 0 1> <0 0 1> 0.011 5.5
LaF3 (mp-905) <0 0 1> <1 0 0> 0.011 91.3
BN (mp-984) <1 0 1> <0 0 1> 0.014 60.3
KP(HO2)2 (mp-23959) <0 1 1> <1 0 0> 0.015 109.6
Ge(Bi3O5)4 (mp-23352) <1 1 1> <1 0 0> 0.016 182.6
LaF3 (mp-905) <1 1 0> <1 0 0> 0.016 91.3
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.018 146.1
WS2 (mp-224) <1 1 0> <1 1 0> 0.019 158.1
AlN (mp-661) <1 0 0> <1 0 0> 0.020 109.6
InAs (mp-20305) <1 0 0> <1 1 0> 0.021 189.8
CdS (mp-672) <0 0 1> <1 0 0> 0.023 91.3
MgAl2O4 (mp-3536) <1 1 1> <0 0 1> 0.027 115.1
SiO2 (mp-6930) <1 0 1> <1 0 0> 0.027 36.5
TbScO3 (mp-31119) <1 0 1> <1 1 0> 0.028 221.4
ZnTe (mp-2176) <1 0 0> <1 1 0> 0.029 189.8
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.032 21.9
Al (mp-134) <1 0 0> <1 0 0> 0.040 146.1
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.041 71.3
InP (mp-20351) <1 1 1> <1 0 0> 0.046 182.6
KCl (mp-23193) <1 1 1> <0 0 1> 0.049 71.3
InAs (mp-20305) <1 1 1> <0 0 1> 0.051 65.8
C (mp-48) <1 1 0> <1 0 0> 0.051 164.4
WS2 (mp-224) <1 1 1> <0 0 1> 0.056 235.7
SiC (mp-8062) <1 0 0> <1 1 0> 0.057 94.9
SiC (mp-8062) <1 1 0> <1 0 0> 0.059 54.8
GdScO3 (mp-5690) <0 0 1> <0 0 1> 0.069 191.9
Mg (mp-153) <1 1 1> <1 0 1> 0.070 152.5
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.070 65.8
SiO2 (mp-6930) <1 1 0> <0 0 1> 0.075 241.2
YAlO3 (mp-3792) <1 1 0> <1 0 0> 0.079 54.8
MgAl2O4 (mp-3536) <1 1 0> <1 0 0> 0.079 292.2
DyScO3 (mp-31120) <1 0 1> <1 1 0> 0.082 221.4
LiAlO2 (mp-3427) <1 1 0> <1 0 0> 0.083 91.3
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.092 21.9
Te2Mo (mp-602) <1 0 0> <1 1 0> 0.092 221.4
LiF (mp-1138) <1 1 0> <1 0 0> 0.092 73.0
ZnSe (mp-1190) <1 1 1> <0 0 1> 0.093 169.9
TiO2 (mp-2657) <1 0 1> <1 1 0> 0.095 158.1
NdGaO3 (mp-3196) <0 0 1> <1 0 0> 0.111 91.3
C (mp-66) <1 1 1> <0 0 1> 0.119 21.9
NaCl (mp-22862) <1 1 1> <0 0 1> 0.123 169.9
CsI (mp-614603) <1 0 0> <0 0 1> 0.144 307.0
WSe2 (mp-1821) <1 0 1> <1 0 1> 0.146 152.5
MoSe2 (mp-1634) <1 0 0> <1 0 1> 0.149 152.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
722 161 -0 0 0 0
161 722 -0 0 0 0
-0 -0 4 0 0 0
0 0 0 1 0 0
0 0 0 0 1 0
0 0 0 0 0 281
Compliance Tensor Sij (10-12Pa-1)
1.5 -0.3 0 0 0 0
-0.3 1.5 0 0 0 0
0 0 228.6 0 0 0
0 0 0 675.7 0 0
0 0 0 0 675.7 0
0 0 0 0 0 3.6
Shear Modulus GV
143 GPa
Bulk Modulus KV
197 GPa
Shear Modulus GR
3 GPa
Bulk Modulus KR
4 GPa
Shear Modulus GVRH
73 GPa
Bulk Modulus KVRH
101 GPa
Elastic Anisotropy
276.77
Poisson's Ratio
0.21

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
24
U Values
--
Pseudopotentials
VASP PAW: B N
Final Energy/Atom
-8.7839 eV
Corrected Energy
-35.1357 eV
-35.1357 eV = -35.1357 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 77374

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)