material

BN
ID:

mp-2653
DOI:

10.17188/1201185

Warnings: [?]
  1. Large change in a lattice parameter during relaxation.
  2. Large change in volume during relaxation.
Tags: Boron nitride Boron nitride - HP Boron nitride - w High pressure experimental phase

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
-1.379 eV

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

Energy Above Hull / Atom
0.093 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
3.45 g/cm3

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

Decomposes To
BN
Band Gap
5.208 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
P63mc [186]
Hall
P 6c 2c
Point Group
6mm
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]
Au (mp-81) <1 1 1> <0 0 1> 0.000 90.5
GaN (mp-804) <0 0 1> <0 0 1> 0.000 107.4
Cu (mp-30) <1 1 1> <0 0 1> 0.002 22.6
YVO4 (mp-19133) <1 1 0> <1 0 1> 0.003 195.0
SrTiO3 (mp-4651) <1 0 1> <0 0 1> 0.012 107.4
CsI (mp-614603) <1 1 1> <0 0 1> 0.017 107.4
LiGaO2 (mp-5854) <0 1 1> <1 0 0> 0.019 43.2
Ag (mp-124) <1 1 1> <0 0 1> 0.033 90.5
TiO2 (mp-2657) <1 1 0> <1 0 0> 0.033 97.2
CdS (mp-672) <1 0 1> <1 1 0> 0.038 130.9
TbScO3 (mp-31119) <1 1 0> <1 1 1> 0.046 254.0
Te2Mo (mp-602) <1 0 0> <0 0 1> 0.050 271.4
TiO2 (mp-390) <1 0 1> <1 0 0> 0.052 118.8
PbS (mp-21276) <1 0 0> <1 0 0> 0.055 108.0
PbS (mp-21276) <1 1 1> <1 1 0> 0.056 187.0
BaF2 (mp-1029) <1 1 1> <0 0 1> 0.059 67.9
CdS (mp-672) <1 0 0> <1 0 0> 0.065 86.4
DyScO3 (mp-31120) <1 1 0> <1 1 1> 0.070 254.0
Y3Fe5O12 (mp-19648) <1 0 0> <1 1 1> 0.089 156.3
CdS (mp-672) <1 1 1> <1 0 1> 0.097 207.2
WS2 (mp-224) <1 0 0> <1 0 1> 0.097 182.8
C (mp-48) <0 0 1> <0 0 1> 0.101 67.9
PbSe (mp-2201) <1 1 1> <0 0 1> 0.103 67.9
MgO (mp-1265) <1 0 0> <1 0 0> 0.103 54.0
BaTiO3 (mp-5986) <1 1 1> <1 0 0> 0.106 86.4
ZrO2 (mp-2858) <1 0 -1> <1 1 1> 0.110 214.9
CdWO4 (mp-19387) <1 1 1> <1 1 1> 0.111 156.3
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.112 22.6
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.115 17.0
YVO4 (mp-19133) <0 0 1> <1 0 0> 0.124 259.1
Al2O3 (mp-1143) <1 0 1> <1 1 0> 0.126 130.9
GdScO3 (mp-5690) <1 1 0> <1 1 1> 0.132 254.0
BaTiO3 (mp-5986) <1 0 1> <0 0 1> 0.140 186.6
Te2W (mp-22693) <1 0 0> <0 0 1> 0.142 197.9
GaSe (mp-1943) <1 0 0> <1 0 0> 0.144 269.9
Cu (mp-30) <1 0 0> <1 0 0> 0.146 64.8
TbScO3 (mp-31119) <0 0 1> <1 0 1> 0.147 158.4
Te2Mo (mp-602) <1 1 0> <1 0 1> 0.149 280.3
SiC (mp-11714) <1 1 0> <1 0 1> 0.152 109.7
CeO2 (mp-20194) <1 1 0> <1 1 0> 0.154 168.3
Si (mp-149) <1 1 0> <1 1 0> 0.158 168.3
GaSb (mp-1156) <1 1 1> <0 0 1> 0.159 67.9
KCl (mp-23193) <1 0 0> <1 0 0> 0.160 161.9
AlN (mp-661) <1 1 0> <1 0 1> 0.163 109.7
SiC (mp-11714) <1 1 1> <0 0 1> 0.164 271.4
InP (mp-20351) <1 1 0> <1 1 0> 0.169 149.6
Ga2O3 (mp-886) <1 0 0> <1 0 0> 0.186 183.5
Fe3O4 (mp-19306) <1 0 0> <1 0 0> 0.193 215.9
WS2 (mp-224) <1 1 0> <0 0 1> 0.193 311.0
GdScO3 (mp-5690) <1 0 0> <1 1 1> 0.203 234.4
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
929 130 57 0 0 0
130 929 57 0 0 0
57 57 1013 0 0 0
0 0 0 329 0 0
0 0 0 0 329 0
0 0 0 0 0 400
Compliance Tensor Sij (10-12Pa-1)
1.1 -0.2 -0.1 0 0 0
-0.2 1.1 -0.1 0 0 0
-0.1 -0.1 1 0 0 0
0 0 0 3 0 0
0 0 0 0 3 0
0 0 0 0 0 2.5
Shear Modulus GV
387 GPa
Bulk Modulus KV
373 GPa
Shear Modulus GR
380 GPa
Bulk Modulus KR
373 GPa
Shear Modulus GVRH
383 GPa
Bulk Modulus KVRH
373 GPa
Elastic Anisotropy
0.10
Poisson's Ratio
0.12

Piezoelectricity

Reference for tensor and properties: Methodology
Piezoelectric Tensor eij (C/m2)
0.00000 0.00000 0.00000 0.00000 -0.13442 0.00000
0.00000 0.00000 0.00000 -0.13442 0.00000 0.00000
-0.13442 -0.13442 1.09478 0.00000 0.00000 0.00000
Piezoelectric Modulus ‖eij‖max
1.11116 C/m2
Crystallographic Direction vmax
0.00000
-0.86603
0.50000

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij∞ (electronic contribution)
4.57 -0.00 0.00
-0.00 4.57 0.00
0.00 0.00 4.73
Dielectric Tensor εij (total)
6.71 -0.00 0.00
-0.00 6.71 -0.00
0.00 -0.00 7.28
Polycrystalline dielectric constant εpoly∞
(electronic contribution)
1.54
Polycrystalline dielectric constant εpoly
(total)
1.54
Refractive Index n
1.24
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
BeSiN2 (mp-7913) 0.0736 0.000 3
LiInSe2 (mp-20310) 0.1007 0.001 3
ZnSnN2 (mp-1029469) 0.0816 0.000 3
Zn2SbN3 (mp-1029334) 0.1464 0.000 3
Cu3AsS4 (mp-3345) 0.1612 0.000 3
CoCu2SiS4 (mp-556830) 0.2824 0.074 4
Li2ZnSnS4 (mp-555186) 0.1834 0.000 4
ZnCu2GeS4 (mp-6408) 0.2761 0.000 4
CoCu2SiS4 (mp-11769) 0.2786 0.074 4
ZnCu2SiTe4 (mp-1078498) 0.2832 0.000 4
BAs (mp-984718) 0.0162 0.090 2
GaSb (mp-1018059) 0.0200 0.015 2
BP (mp-1008559) 0.0001 0.012 2
InSb (mp-1007661) 0.0127 0.012 2
SiGe (mp-978534) 0.0195 0.039 2
Ge (mp-1007760) 0.0215 0.020 1
Si (mp-165) 0.0178 0.011 1
C (mp-611426) 0.2074 0.144 1
C (mp-47) 0.0169 0.159 1
Ge (mp-1091415) 0.2230 0.022 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
-8.6941 eV
Corrected Energy
-34.7765 eV
-34.7765 eV = -34.7765 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 614869
  • 614873
  • 162873
  • 236994
  • 41486
  • 236993
  • 183257
Submitted by
User remarks:
  • High pressure experimental phase
  • Boron nitride - HP

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)