material

BN

ID:

mp-7991

DOI:

10.17188/1272618


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
-1.472 eV

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

Energy Above Hull / Atom
0.000 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
1.82 g/cm3

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

Decomposes To
Stable
Band Gap
4.273 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]
LiGaO2 (mp-5854) <0 0 1> <1 0 0> -1.042 80.3
C (mp-48) <1 1 1> <1 1 1> -1.028 35.2
C (mp-48) <1 1 0> <1 1 0> -1.020 34.8
LiAlO2 (mp-3427) <1 1 1> <1 0 0> -0.959 261.0
C (mp-48) <1 0 0> <1 0 0> -0.927 20.1
C (mp-48) <1 0 1> <1 0 1> -0.896 20.8
WSe2 (mp-1821) <1 0 1> <1 1 1> -0.840 246.4
YVO4 (mp-19133) <1 1 1> <1 0 0> -0.802 80.3
MgAl2O4 (mp-3536) <1 1 0> <1 0 0> -0.802 180.7
MoSe2 (mp-1634) <1 1 1> <1 1 0> -0.676 278.2
ZrO2 (mp-2858) <1 0 1> <1 1 0> -0.645 208.7
SiO2 (mp-6930) <1 1 1> <1 0 1> -0.604 249.7
LaAlO3 (mp-2920) <1 0 0> <1 0 1> -0.589 208.1
LiGaO2 (mp-5854) <1 0 1> <1 1 0> -0.587 173.9
NdGaO3 (mp-3196) <1 0 0> <1 0 0> -0.534 180.7
Cu (mp-30) <1 1 0> <1 0 0> -0.524 160.6
Ag (mp-124) <1 1 0> <1 1 1> -0.467 176.0
NdGaO3 (mp-3196) <1 1 1> <1 0 0> -0.435 140.5
ZrO2 (mp-2858) <1 1 1> <1 0 1> -0.407 249.7
Au (mp-81) <1 1 0> <1 1 1> -0.266 176.0
LiAlO2 (mp-3427) <1 0 0> <1 0 1> -0.252 104.0
LiAlO2 (mp-3427) <1 0 1> <1 1 0> -0.202 208.7
GaN (mp-804) <1 0 1> <1 0 1> -0.191 187.3
TiO2 (mp-2657) <1 0 0> <1 0 0> -0.169 140.5
TiO2 (mp-390) <1 1 1> <1 0 0> -0.136 160.6
AlN (mp-661) <1 0 0> <1 0 0> -0.124 80.3
Al2O3 (mp-1143) <1 1 0> <1 0 0> -0.085 220.9
LiGaO2 (mp-5854) <1 0 0> <1 0 0> -0.070 240.9
ZrO2 (mp-2858) <1 1 -1> <1 0 0> -0.065 180.7
LiGaO2 (mp-5854) <0 1 0> <1 0 0> -0.062 160.6
CdWO4 (mp-19387) <1 0 0> <1 0 0> -0.049 220.9
GdScO3 (mp-5690) <1 0 1> <1 0 0> -0.037 341.3
LaF3 (mp-905) <1 1 1> <1 0 1> -0.026 104.0
SiC (mp-11714) <1 1 0> <1 0 0> -0.024 160.6
CdS (mp-672) <1 0 0> <1 0 1> -0.024 228.9
ZnO (mp-2133) <1 1 0> <1 1 0> -0.017 243.4
TiO2 (mp-2657) <1 0 1> <1 0 0> -0.008 180.7
SiO2 (mp-6930) <1 0 0> <1 0 1> -0.008 83.2
Ga2O3 (mp-886) <1 1 0> <1 0 0> -0.007 220.9
WSe2 (mp-1821) <1 0 0> <1 0 1> -0.001 249.7
BN (mp-984) <0 0 1> <0 0 1> 0.000 5.5
YVO4 (mp-19133) <1 1 0> <1 0 0> 0.002 261.0
Ge3(BiO3)4 (mp-23560) <1 1 1> <0 0 1> 0.002 196.7
LaF3 (mp-905) <0 0 1> <0 0 1> 0.004 136.6
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.005 21.9
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.010 71.0
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.011 38.3
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.011 38.3
SiC (mp-11714) <1 0 0> <1 1 1> 0.013 211.2
KCl (mp-23193) <1 1 1> <0 0 1> 0.015 71.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
695 154 -1 0 0 0
154 695 -1 0 0 0
-1 -1 2 0 0 0
0 0 0 0 0 0
0 0 0 0 0 0
0 0 0 0 0 270
Compliance Tensor Sij (10-12Pa-1)
1.5 -0.3 0.7 0 0 0
-0.3 1.5 0.7 0 0 0
0.7 0.7 436.9 0 0 0
0 0 0 2640.1 0 0
0 0 0 0 2640.1 0
0 0 0 0 0 3.7
Shear Modulus GV
137 GPa
Bulk Modulus KV
188 GPa
Shear Modulus GR
1 GPa
Bulk Modulus KR
2 GPa
Shear Modulus GVRH
69 GPa
Bulk Modulus KVRH
95 GPa
Elastic Anisotropy
881.06
Poisson's Ratio
0.21

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
B3C10N3 (mp-642462) 0.1609 0.583 3
C3N (mp-1014296) 0.1999 0.307 2
BN (mp-629015) 0.0793 0.004 2
GaN (mp-1007824) 0.1544 0.355 2
BN (mp-685145) 0.1761 0.006 2
BN (mp-604884) 0.0988 0.005 2
C (mp-568286) 0.1264 0.006 1
C (mp-997182) 0.1503 0.002 1
C (mp-48) 0.0305 0.000 1
C (mp-937760) 0.1220 0.002 1
C (mp-1018088) 0.1315 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
-8.7876 eV
Corrected Energy
-35.1505 eV
-35.1505 eV = -35.1505 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 186247
  • 236992
  • 236991
  • 27987
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)