material

B13C2

ID:

mp-576

DOI:

10.17188/1276602


Tags: Boron carbide (13/2) Tetraboron carbide Boron carbide (13/2) - prepared at 1273 K

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
Unknown
Formation Energy / Atom
-0.072 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
2.44 g/cm3

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

Decomposes To
Stable
Band Gap
0.009 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
R3m [166]
Hall
-R 3 2"
Point Group
3m
Crystal System
trigonal
We have not yet calculated a detailed bandstructure for this material
  • 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]
Ag (mp-124) <1 1 1> <0 0 1> 0.004 360.6
Au (mp-81) <1 1 1> <0 0 1> 0.007 360.6
BaTiO3 (mp-5986) <1 1 0> <0 0 1> 0.015 166.4
LiGaO2 (mp-5854) <1 1 0> <0 0 1> 0.029 194.2
AlN (mp-661) <0 0 1> <0 0 1> 0.034 110.9
Fe3O4 (mp-19306) <1 1 0> <1 0 0> 0.045 205.8
NaCl (mp-22862) <1 1 0> <1 0 0> 0.047 137.2
MgO (mp-1265) <1 1 0> <1 0 0> 0.050 205.8
KTaO3 (mp-3614) <1 1 0> <1 0 0> 0.064 68.6
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.066 332.8
C (mp-48) <1 0 0> <0 0 1> 0.076 305.1
ZnO (mp-2133) <1 0 1> <1 1 0> 0.079 118.8
SiC (mp-7631) <0 0 1> <0 0 1> 0.086 360.6
PbS (mp-21276) <1 1 0> <1 0 0> 0.091 205.8
SiC (mp-11714) <0 0 1> <0 0 1> 0.095 360.6
Al (mp-134) <1 1 0> <1 0 0> 0.104 68.6
Cu (mp-30) <1 1 0> <1 0 0> 0.116 205.8
SiC (mp-7631) <1 0 0> <1 1 0> 0.117 237.6
NdGaO3 (mp-3196) <1 0 0> <0 0 1> 0.123 221.9
TiO2 (mp-390) <1 0 0> <0 0 1> 0.130 110.9
ZnO (mp-2133) <0 0 1> <0 0 1> 0.132 27.7
BN (mp-984) <0 0 1> <0 0 1> 0.137 194.2
C (mp-48) <0 0 1> <0 0 1> 0.139 83.2
AlN (mp-661) <1 0 0> <1 1 0> 0.146 237.6
Ge3(BiO3)4 (mp-23560) <1 1 1> <0 0 1> 0.152 194.2
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.158 27.7
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.172 305.1
Mg (mp-153) <0 0 1> <0 0 1> 0.174 249.6
Ga2O3 (mp-886) <1 0 0> <1 0 0> 0.189 274.4
C (mp-66) <1 1 0> <0 0 1> 0.197 360.6
Ni (mp-23) <1 0 0> <0 0 1> 0.199 194.2
Ni (mp-23) <1 1 0> <0 0 1> 0.206 138.7
MgF2 (mp-1249) <1 0 1> <1 0 1> 0.235 295.9
LiAlO2 (mp-3427) <1 1 0> <0 0 1> 0.252 332.8
AlN (mp-661) <1 0 1> <0 0 1> 0.253 332.8
Al (mp-134) <1 1 1> <0 0 1> 0.258 27.7
GaN (mp-804) <1 1 0> <1 0 1> 0.280 148.0
TeO2 (mp-2125) <0 1 0> <1 0 0> 0.282 68.6
Mg (mp-153) <1 1 1> <0 0 1> 0.299 360.6
ZnO (mp-2133) <1 1 0> <1 0 1> 0.307 148.0
ZnSe (mp-1190) <1 1 0> <1 0 0> 0.315 137.2
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.334 332.8
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.342 332.8
DyScO3 (mp-31120) <1 0 0> <1 0 0> 0.373 137.2
InAs (mp-20305) <1 1 1> <0 0 1> 0.379 194.2
DyScO3 (mp-31120) <1 0 1> <0 0 1> 0.390 55.5
GaAs (mp-2534) <1 1 0> <1 0 0> 0.394 137.2
SrTiO3 (mp-4651) <0 0 1> <0 0 1> 0.405 221.9
NaCl (mp-22862) <1 0 0> <0 0 1> 0.410 221.9
InP (mp-20351) <1 1 0> <1 0 0> 0.414 205.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
515 120 73 6 0 0
120 515 73 -6 0 0
73 73 452 -0 0 0
6 -6 -0 112 0 0
0 0 0 0 112 6
0 0 0 0 6 198
Compliance Tensor Sij (10-12Pa-1)
2.1 -0.4 -0.3 -0.1 0 0
-0.4 2.1 -0.3 0.1 0 0
-0.3 -0.3 2.3 0 0 0
-0.1 0.1 0 8.9 0 0
0 0 0 0 8.9 -0.3
0 0 0 0 -0.3 5.1
Shear Modulus GV
165 GPa
Bulk Modulus KV
223 GPa
Shear Modulus GR
152 GPa
Bulk Modulus KR
221 GPa
Shear Modulus GVRH
159 GPa
Bulk Modulus KVRH
222 GPa
Elastic Anisotropy
0.45
Poisson's Ratio
0.21

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
28
U Values
--
Pseudopotentials
VASP PAW: B C
Final Energy/Atom
-7.0905 eV
Corrected Energy
-106.3580 eV
-106.3580 eV = -106.3580 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 612568
  • 62750
  • 446
  • 8030

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)