material

B12W

ID:

mp-1001602

DOI:

10.17188/1272979


Material Details

Final Magnetic Moment
0.008 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
0.211 eV

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

Energy Above Hull / Atom
0.288 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
5.27 g/cm3

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

Decomposes To
B2W + 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
Fm3m [225]
Hall
-F 4 2 3
Point Group
m3m
Crystal System
cubic

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]
Si (mp-149) <1 0 0> <1 0 0> 0.000 269.1
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.000 269.1
TePb (mp-19717) <1 0 0> <1 0 0> 0.001 215.3
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 0.007 269.1
PbS (mp-21276) <1 1 0> <1 1 0> 0.013 152.2
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.015 107.6
LiF (mp-1138) <1 0 0> <1 0 0> 0.028 215.3
BaTiO3 (mp-5986) <1 0 0> <1 1 0> 0.029 152.2
MgAl2O4 (mp-3536) <1 0 0> <1 0 0> 0.035 269.1
GaN (mp-804) <0 0 1> <1 1 1> 0.036 279.7
LaF3 (mp-905) <1 0 0> <1 0 0> 0.044 53.8
LiTaO3 (mp-3666) <0 0 1> <1 1 1> 0.047 93.2
C (mp-66) <1 0 0> <1 0 0> 0.048 215.3
C (mp-66) <1 1 0> <1 1 0> 0.056 304.5
Ni (mp-23) <1 1 1> <1 1 1> 0.062 279.7
MgO (mp-1265) <1 1 0> <1 1 0> 0.068 76.1
MgO (mp-1265) <1 1 1> <1 1 1> 0.072 93.2
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.082 269.1
InP (mp-20351) <1 1 0> <1 1 0> 0.086 152.2
Ge (mp-32) <1 0 0> <1 0 0> 0.096 269.1
GaP (mp-2490) <1 0 0> <1 0 0> 0.116 269.1
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.117 215.3
YAlO3 (mp-3792) <1 0 0> <1 0 0> 0.117 161.5
KCl (mp-23193) <1 1 0> <1 1 0> 0.122 228.4
Ga2O3 (mp-886) <1 0 1> <1 0 0> 0.127 322.9
KCl (mp-23193) <1 1 1> <1 1 1> 0.129 279.7
Ge(Bi3O5)4 (mp-23352) <1 0 0> <1 0 0> 0.130 107.6
Al (mp-134) <1 0 0> <1 0 0> 0.133 215.3
MgF2 (mp-1249) <1 1 0> <1 1 0> 0.138 228.4
LiNbO3 (mp-3731) <0 0 1> <1 1 1> 0.138 93.2
AlN (mp-661) <1 1 1> <1 1 0> 0.143 228.4
SiO2 (mp-6930) <0 0 1> <1 1 1> 0.152 279.7
Ge(Bi3O5)4 (mp-23352) <1 1 0> <1 1 0> 0.152 152.2
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.161 53.8
Al2O3 (mp-1143) <0 0 1> <1 1 0> 0.161 304.5
ZrO2 (mp-2858) <1 1 -1> <1 1 0> 0.169 228.4
GaN (mp-804) <1 0 0> <1 0 0> 0.173 269.1
GaAs (mp-2534) <1 0 0> <1 0 0> 0.173 269.1
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.183 269.1
Mg (mp-153) <0 0 1> <1 1 0> 0.187 304.5
ZrO2 (mp-2858) <1 0 0> <1 1 0> 0.188 228.4
InP (mp-20351) <1 1 1> <1 1 0> 0.189 304.5
YAlO3 (mp-3792) <0 0 1> <1 1 0> 0.190 228.4
Mg (mp-153) <1 1 0> <1 1 0> 0.191 228.4
SiO2 (mp-6930) <1 0 0> <1 1 0> 0.207 304.5
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.212 215.3
CdS (mp-672) <1 1 0> <1 1 0> 0.231 152.2
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.232 269.1
LaF3 (mp-905) <0 0 1> <1 0 0> 0.241 269.1
CdTe (mp-406) <1 0 0> <1 0 0> 0.251 215.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
295 210 210 0 0 0
210 295 210 0 0 0
210 210 295 0 0 0
0 0 0 218 0 0
0 0 0 0 218 0
0 0 0 0 0 218
Compliance Tensor Sij (10-12Pa-1)
8.4 -3.5 -3.5 0 0 0
-3.5 8.4 -3.5 0 0 0
-3.5 -3.5 8.4 0 0 0
0 0 0 4.6 0 0
0 0 0 0 4.6 0
0 0 0 0 0 4.6
Shear Modulus GV
148 GPa
Bulk Modulus KV
239 GPa
Shear Modulus GR
82 GPa
Bulk Modulus KR
239 GPa
Shear Modulus GVRH
115 GPa
Bulk Modulus KVRH
239 GPa
Elastic Anisotropy
4.03
Poisson's Ratio
0.29

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
10
U Values
--
Pseudopotentials
VASP PAW: B W_pv
Final Energy/Atom
-6.9511 eV
Corrected Energy
-90.3639 eV
-90.3639 eV = -90.3639 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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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)