material

B9C

ID:

mp-633538

DOI:

10.17188/1279372


Tags: Boron carbide (50/2)

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
0.310 eV

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

Energy Above Hull / Atom
0.364 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
2.42 g/cm3

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

Decomposes To
B13C2 + B
Band Gap
0.000 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
P1 [1]
Hall
P 1
Point Group
1
Crystal System
triclinic

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%)

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]
PbS (mp-21276) <1 1 1> <1 0 0> 0.012 248.7
Te2Mo (mp-602) <1 0 0> <1 1 1> 0.019 272.5
LiNbO3 (mp-3731) <1 1 0> <1 1 -1> 0.021 254.8
CdS (mp-672) <1 0 1> <1 -1 1> 0.024 162.0
NdGaO3 (mp-3196) <1 0 0> <0 1 1> 0.026 219.2
LaF3 (mp-905) <1 1 0> <0 0 1> 0.027 185.1
NdGaO3 (mp-3196) <0 0 1> <1 1 -1> 0.052 152.9
WS2 (mp-224) <0 0 1> <1 -1 -1> 0.056 167.9
LiTaO3 (mp-3666) <1 1 1> <1 1 -1> 0.056 254.8
MoS2 (mp-1434) <0 0 1> <1 -1 -1> 0.056 167.9
InP (mp-20351) <1 1 1> <1 0 0> 0.073 248.7
TiO2 (mp-2657) <1 1 1> <1 -1 0> 0.073 204.0
NaCl (mp-22862) <1 0 0> <1 0 1> 0.080 193.5
GdScO3 (mp-5690) <1 1 0> <1 0 1> 0.081 193.5
WS2 (mp-224) <1 0 1> <1 0 1> 0.083 232.2
Ge3(BiO3)4 (mp-23560) <1 0 0> <0 0 1> 0.085 226.2
Ga2O3 (mp-886) <0 1 0> <0 0 1> 0.087 144.0
KP(HO2)2 (mp-23959) <1 0 0> <0 0 1> 0.099 226.2
KCl (mp-23193) <1 0 0> <0 1 0> 0.102 283.4
LiTaO3 (mp-3666) <1 1 0> <1 1 -1> 0.108 254.8
SiO2 (mp-6930) <1 0 1> <1 1 0> 0.116 174.7
YAlO3 (mp-3792) <1 1 0> <0 0 1> 0.117 226.2
Al2O3 (mp-1143) <0 0 1> <1 0 0> 0.124 142.1
YAlO3 (mp-3792) <0 1 0> <0 0 1> 0.128 308.5
LiAlO2 (mp-3427) <0 0 1> <0 1 0> 0.128 188.9
LiGaO2 (mp-5854) <0 1 0> <0 0 1> 0.134 267.4
GdScO3 (mp-5690) <0 1 0> <1 -1 -1> 0.139 223.8
CdS (mp-672) <1 0 0> <1 -1 0> 0.142 204.0
Mg (mp-153) <1 1 1> <1 0 0> 0.155 213.2
GaN (mp-804) <0 0 1> <0 1 -1> 0.157 154.6
TiO2 (mp-2657) <1 0 0> <0 1 1> 0.165 109.6
TiO2 (mp-390) <1 1 0> <1 0 1> 0.170 154.8
TeO2 (mp-2125) <0 1 1> <0 0 1> 0.171 308.5
MoSe2 (mp-1634) <1 1 1> <0 0 1> 0.173 267.4
TiO2 (mp-390) <1 0 0> <1 1 0> 0.173 218.3
CdWO4 (mp-19387) <0 0 1> <1 -1 1> 0.177 216.0
TbScO3 (mp-31119) <1 1 0> <1 0 1> 0.181 193.5
PbS (mp-21276) <1 0 0> <0 0 1> 0.182 144.0
SrTiO3 (mp-4651) <1 0 0> <1 -1 -1> 0.182 223.8
YVO4 (mp-19133) <1 0 1> <0 0 1> 0.195 205.7
BaTiO3 (mp-5986) <1 1 0> <0 0 1> 0.201 144.0
LiNbO3 (mp-3731) <0 0 1> <1 -1 1> 0.207 216.0
LiTaO3 (mp-3666) <1 0 1> <0 0 1> 0.207 308.5
ZnO (mp-2133) <1 0 1> <1 1 1> 0.208 181.7
InSb (mp-20012) <1 1 1> <1 1 0> 0.210 305.6
CdS (mp-672) <1 1 0> <0 1 0> 0.211 251.9
InP (mp-20351) <1 1 0> <1 0 0> 0.212 248.7
CdTe (mp-406) <1 1 1> <1 1 0> 0.212 305.6
Ga2O3 (mp-886) <1 0 0> <0 0 1> 0.215 144.0
SiC (mp-8062) <1 1 0> <0 1 -1> 0.219 270.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
354 89 158 10 13 16
89 382 92 -41 -32 -20
158 92 355 -8 32 3
10 -41 -8 129 15 -31
13 -32 32 15 97 -2
16 -20 3 -31 -2 155
Compliance Tensor Sij (10-12Pa-1)
3.7 -0.6 -1.5 -0.7 -0.1 -0.6
-0.6 3.2 -0.6 1 1.2 0.7
-1.5 -0.6 3.8 0.3 -1.3 0
-0.7 1 0.3 8.7 -0.9 1.9
-0.1 1.2 -1.3 -0.9 11.3 0.2
-0.6 0.7 0 1.9 0.2 7
Shear Modulus GV
127 GPa
Bulk Modulus KV
196 GPa
Shear Modulus GR
112 GPa
Bulk Modulus KR
194 GPa
Shear Modulus GVRH
119 GPa
Bulk Modulus KVRH
195 GPa
Elastic Anisotropy
0.67
Poisson's Ratio
0.25

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
23
U Values
--
Pseudopotentials
VASP PAW: B C
Final Energy/Atom
-6.6233 eV
Corrected Energy
-132.4659 eV
-132.4659 eV = -132.4659 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 9732

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)