material

BN

ID:

mp-629015

DOI:

10.17188/1278953

Warnings: [?]
  1. Large change in a lattice parameter during relaxation.

Tags: High pressure experimental phase 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
0.004 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 ↑ ↓

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

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

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
B3C10N3 (mp-642462) 0.1169 0.583 3
C3N (mp-1014296) 0.1725 0.307 2
GaN (mp-1007824) 0.0754 0.355 2
BN (mp-685145) 0.1793 0.006 2
BN (mp-7991) 0.0793 0.000 2
BN (mp-604884) 0.0211 0.005 2
C (mp-568286) 0.1789 0.006 1
C (mp-48) 0.1096 0.000 1
C (mp-568363) 0.1923 0.002 1
C (mp-937760) 0.1654 0.002 1
C (mp-1018088) 0.1866 1.298 1
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
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
  • 186248
Submitted by
User remarks:
  • High pressure experimental phase
  • Boron nitride

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)