material

BN

ID:

mp-604884

DOI:

10.17188/1277403

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

Tags: Boron nitride (0.67/0.67) - hypothetical

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
-1.467 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
2.13 g/cm3

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

Decomposes To
BN
Band Gap
4.419 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
P6m2 [187]
Hall
P 6 2
Point Group
6m2
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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
Ge3(BiO3)4 (mp-23560) <1 1 1> <0 0 1> 0.000 196.9
BN (mp-984) <0 0 1> <0 0 1> 0.000 5.5
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.003 38.3
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.004 38.3
SiO2 (mp-6930) <1 0 1> <1 0 0> 0.004 35.6
CdWO4 (mp-19387) <0 1 0> <1 1 0> 0.004 184.9
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.008 21.9
InP (mp-20351) <1 0 0> <1 0 1> 0.008 279.3
Bi2Se3 (mp-541837) <0 0 1> <1 0 0> 0.009 89.0
LaF3 (mp-905) <0 0 1> <1 0 0> 0.010 89.0
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.013 71.1
WSe2 (mp-1821) <1 0 1> <1 0 0> 0.014 249.1
YAlO3 (mp-3792) <1 1 0> <1 0 0> 0.014 338.1
LiTaO3 (mp-3666) <1 0 1> <1 0 0> 0.017 302.5
KCl (mp-23193) <1 1 1> <0 0 1> 0.018 71.1
ZrO2 (mp-2858) <0 1 1> <1 0 0> 0.020 160.2
TiO2 (mp-390) <1 1 1> <1 1 1> 0.021 219.1
KP(HO2)2 (mp-23959) <0 1 1> <1 0 0> 0.024 106.8
BN (mp-984) <1 0 1> <0 0 1> 0.028 60.2
GaSe (mp-1943) <1 0 1> <1 0 1> 0.034 204.8
YVO4 (mp-19133) <0 0 1> <1 1 0> 0.035 154.1
SiO2 (mp-6930) <1 1 0> <0 0 1> 0.036 240.6
SiO2 (mp-6930) <1 1 1> <1 1 0> 0.041 215.8
Ge(Bi3O5)4 (mp-23352) <1 1 1> <1 0 0> 0.042 178.0
CdS (mp-672) <1 1 1> <1 1 1> 0.042 156.5
InAs (mp-20305) <1 0 0> <1 1 0> 0.050 184.9
CdS (mp-672) <0 0 1> <1 0 0> 0.052 89.0
LiF (mp-1138) <1 1 0> <1 0 0> 0.054 71.2
ZnTe (mp-2176) <1 0 0> <1 1 0> 0.061 184.9
TiO2 (mp-2657) <1 0 1> <1 1 0> 0.062 154.1
NdGaO3 (mp-3196) <1 1 0> <0 0 1> 0.063 306.3
MgAl2O4 (mp-3536) <1 1 1> <0 0 1> 0.063 114.8
Mg (mp-153) <1 1 1> <1 0 1> 0.065 148.9
GdScO3 (mp-5690) <0 0 1> <0 0 1> 0.067 191.4
GdScO3 (mp-5690) <1 0 1> <1 1 0> 0.069 277.4
NaCl (mp-22862) <1 1 1> <0 0 1> 0.069 169.5
Al2O3 (mp-1143) <1 0 1> <1 0 1> 0.073 204.8
CdS (mp-672) <1 0 1> <1 0 1> 0.083 223.4
AlN (mp-661) <1 0 0> <0 0 1> 0.085 109.4
SiC (mp-8062) <1 1 0> <1 0 0> 0.087 53.4
YVO4 (mp-19133) <1 1 1> <1 0 0> 0.090 249.1
InAs (mp-20305) <1 1 1> <0 0 1> 0.097 65.6
WS2 (mp-224) <1 1 1> <0 0 1> 0.097 235.2
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.104 71.1
GaN (mp-804) <1 0 1> <1 0 0> 0.104 195.8
Ge (mp-32) <1 1 0> <1 0 0> 0.108 142.4
LiAlO2 (mp-3427) <1 1 0> <1 0 1> 0.110 93.1
Te2Mo (mp-602) <1 0 0> <1 1 0> 0.122 215.8
YVO4 (mp-19133) <1 1 0> <1 0 0> 0.122 195.8
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.124 65.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
736 163 -1 0 0 0
163 736 -1 0 0 0
-1 -1 4 0 0 -0
0 0 0 2 0 0
0 0 0 0 2 0
0 0 -0 0 0 286
Compliance Tensor Sij (10-12Pa-1)
1.4 -0.3 0.3 0 0 0
-0.3 1.4 0.3 0 0 0
0.3 0.3 236.7 0 0 0
0 0 0 534.1 0 0
0 0 0 0 534.1 0
0 0 0 0 0 3.5
Shear Modulus GV
146 GPa
Bulk Modulus KV
200 GPa
Shear Modulus GR
4 GPa
Bulk Modulus KR
4 GPa
Shear Modulus GVRH
75 GPa
Bulk Modulus KVRH
102 GPa
Elastic Anisotropy
244.58
Poisson's Ratio
0.21

Piezoelectricity

Reference for tensor and properties: Methodology
Piezoelectric Tensor eij (C/m2)
0.00000 0.00000 0.00000 0.00000 0.00000 -0.40283
-0.40283 0.40283 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
Piezoelectric Modulus ‖eijmax
0.40283 C/m2
Crystallographic Direction vmax
0.00000
1.00000
0.00000

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
4.56 -0.00 0.00
0.00 4.56 -0.00
0.00 0.00 2.42
Dielectric Tensor εij (total)
6.27 -0.00 0.00
0.00 6.27 0.00
0.00 0.00 2.71
Polycrystalline dielectric constant εpoly
(electronic contribution)
3.84
Polycrystalline dielectric constant εpoly
(total)
5.08
Refractive Index n
1.96
Potentially ferroelectric?
False

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
30
U Values
--
Pseudopotentials
VASP PAW: B N
Final Energy/Atom
-8.7827 eV
Corrected Energy
-35.1307 eV
-35.1307 eV = -35.1307 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 162872

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)