material

BN
ID:

mp-984
DOI:

10.17188/1281942

Tags: Boron nitride - hexagonal Boron nitride - LT Boron nitride - h 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
NM
Formation Energy / Atom
-1.473 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
1.96 g/cm3

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

Decomposes To
Stable
Band Gap
4.494 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

Electronic Structure

Topological data for ICSD ID 24644 from Topological Materials Database
Topological Classification
trivial*
Subclassification
LCEBR†
* trivial insulator or metal
† Linear Combination of Elementary Band Representations

Band Structure and Density of States

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

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]
Ge3(BiO3)4 (mp-23560) <1 1 1> <0 0 1> 0.001 196.8
LaF3 (mp-905) <0 0 1> <0 0 1> 0.004 136.7
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.006 38.3
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.006 21.9
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.006 38.3
AlN (mp-661) <1 0 0> <1 0 0> 0.009 77.5
AlN (mp-661) <1 1 0> <1 0 1> 0.011 80.5
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.011 71.1
KCl (mp-23193) <1 1 1> <0 0 1> 0.015 71.1
TbScO3 (mp-31119) <0 0 1> <1 0 1> 0.029 161.0
SiO2 (mp-6930) <1 1 0> <0 0 1> 0.034 240.5
CdS (mp-672) <1 0 1> <1 0 1> 0.053 261.6
SrTiO3 (mp-4651) <1 1 1> <1 0 0> 0.057 135.5
DyScO3 (mp-31120) <1 1 0> <1 0 0> 0.060 193.6
GdScO3 (mp-5690) <0 0 1> <1 0 1> 0.063 161.0
LiAlO2 (mp-3427) <1 0 1> <1 0 0> 0.063 174.3
CeO2 (mp-20194) <1 1 0> <1 1 0> 0.064 167.7
NaCl (mp-22862) <1 1 1> <0 0 1> 0.066 169.5
Si (mp-149) <1 1 0> <1 1 0> 0.070 167.7
ZrO2 (mp-2858) <1 0 1> <1 0 0> 0.072 174.3
BaTiO3 (mp-5986) <1 1 1> <1 0 1> 0.073 201.2
CdWO4 (mp-19387) <1 1 0> <1 1 1> 0.073 203.9
MgF2 (mp-1249) <1 0 1> <0 0 1> 0.076 185.9
MgAl2O4 (mp-3536) <1 1 1> <0 0 1> 0.078 114.8
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.080 193.6
NdGaO3 (mp-3196) <0 1 0> <1 1 0> 0.085 167.7
C (mp-66) <1 0 0> <1 0 0> 0.092 38.7
DyScO3 (mp-31120) <0 0 1> <1 0 1> 0.096 161.0
TbScO3 (mp-31119) <1 1 0> <1 0 0> 0.100 193.6
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.102 71.1
NdGaO3 (mp-3196) <1 0 0> <1 0 0> 0.105 174.3
WSe2 (mp-1821) <1 0 1> <1 0 0> 0.112 154.9
MoSe2 (mp-1634) <1 1 0> <1 1 0> 0.112 268.3
MoSe2 (mp-1634) <1 0 0> <1 0 0> 0.113 154.9
MoSe2 (mp-1634) <1 1 1> <1 1 0> 0.113 268.3
LiGaO2 (mp-5854) <1 1 1> <1 0 1> 0.115 221.3
WS2 (mp-224) <1 1 1> <0 0 1> 0.116 235.1
InAs (mp-20305) <1 1 1> <0 0 1> 0.117 65.6
NaCl (mp-22862) <1 1 0> <1 0 1> 0.118 181.1
WSe2 (mp-1821) <1 1 0> <1 1 0> 0.120 268.3
WSe2 (mp-1821) <1 0 0> <1 0 0> 0.120 154.9
Te2W (mp-22693) <0 0 1> <1 0 0> 0.121 193.6
NdGaO3 (mp-3196) <1 1 1> <1 0 0> 0.125 135.5
LiF (mp-1138) <1 1 1> <0 0 1> 0.131 87.5
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.137 96.8
TiO2 (mp-2657) <1 0 0> <0 0 1> 0.142 153.1
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.147 65.6
SiC (mp-11714) <1 0 0> <1 0 0> 0.147 154.9
SiC (mp-11714) <1 1 0> <1 0 1> 0.150 161.0
ZrO2 (mp-2858) <0 0 1> <1 1 0> 0.154 167.7
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
734 164 1 0 0 0
164 734 1 0 0 0
1 1 5 0 0 0
0 0 0 2 0 0
0 0 0 0 2 0
0 0 0 0 0 285
Compliance Tensor Sij (10-12Pa-1)
1.4 -0.3 -0.2 0 0 0
-0.3 1.4 -0.2 0 0 0
-0.2 -0.2 205.5 0 0 0
0 0 0 485.2 0 0
0 0 0 0 485.2 0
0 0 0 0 0 3.5
Shear Modulus GV
145 GPa
Bulk Modulus KV
201 GPa
Shear Modulus GR
4 GPa
Bulk Modulus KR
5 GPa
Shear Modulus GVRH
75 GPa
Bulk Modulus KVRH
103 GPa
Elastic Anisotropy
217.18
Poisson's Ratio
0.21

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij∞ (electronic contribution)
4.27 0.00 0.00
0.00 4.27 0.00
0.00 0.00 2.18
Dielectric Tensor εij (total)
5.83 0.00 0.00
0.00 5.83 0.00
0.00 0.00 2.37
Polycrystalline dielectric constant εpoly∞
(electronic contribution)
3.58
Polycrystalline dielectric constant εpoly
(total)
4.68
Refractive Index n
1.89
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
B3C10N3 (mp-642462) 0.2930 0.587 3
PdN (mp-999300) 0.2058 1.174 2
CdS (mp-1021511) 0.1271 0.252 2
GaN (mp-1007824) 0.2633 0.354 2
BN (mp-685145) 0.2337 0.007 2
PdN (mp-1067644) 0.1958 1.172 2
C (mp-568286) 0.3183 0.006 1
C (mp-632329) 0.1434 0.012 1
C (mp-568363) 0.3171 0.006 1
C (mp-568806) 0.0152 0.010 1
C (mp-937760) 0.2869 0.004 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
-8.7888 eV
Corrected Energy
-35.8771 eV
Uncorrected energy = -35.1551 eV Composition-based energy adjustment (-0.361 eV/atom x 2.0 atoms) = -0.7220 eV Corrected energy = -35.8771 eV

Detailed input parameters and outputs for all calculations

Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 240999
  • 24644
  • 168893
  • 240996
  • 186246
  • 168892
  • 167799
  • 35538
  • 162870
  • 168894
  • 183256
Submitted by
User remarks:
  • 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)