material

B2W

ID:

mp-569803

DOI:

10.17188/1275270


Tags: Tungsten boride (1/2)

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
-0.334 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
12.26 g/cm3

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

Decomposes To
Stable
Band Gap
0.000 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
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 ↑ ↓

  • 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]
Al (mp-134) <1 1 1> <0 0 1> 0.001 198.0
InP (mp-20351) <1 1 1> <0 0 1> 0.002 245.5
BN (mp-984) <0 0 1> <0 0 1> 0.009 71.3
InAs (mp-20305) <1 1 1> <0 0 1> 0.009 198.0
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.017 198.0
Fe3O4 (mp-19306) <1 1 1> <0 0 1> 0.022 126.7
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.026 198.0
Ge3(BiO3)4 (mp-23560) <1 1 1> <0 0 1> 0.029 198.0
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.033 23.8
GdScO3 (mp-5690) <0 1 0> <0 0 1> 0.039 221.7
KCl (mp-23193) <1 1 1> <0 0 1> 0.039 71.3
SiO2 (mp-6930) <1 0 1> <1 0 0> 0.039 212.5
LiNbO3 (mp-3731) <1 1 1> <1 0 1> 0.045 129.7
GaSe (mp-1943) <0 0 1> <0 0 1> 0.048 150.5
LiNbO3 (mp-3731) <1 1 0> <1 0 0> 0.050 127.5
LiNbO3 (mp-3731) <1 0 0> <1 1 0> 0.050 73.6
LiTaO3 (mp-3666) <1 0 1> <0 0 1> 0.052 229.6
MgO (mp-1265) <1 0 0> <0 0 1> 0.071 126.7
ZrO2 (mp-2858) <1 0 0> <0 0 1> 0.074 142.5
Ni (mp-23) <1 1 1> <0 0 1> 0.074 150.5
GaN (mp-804) <1 0 0> <0 0 1> 0.080 150.5
TiO2 (mp-390) <1 0 0> <1 0 1> 0.086 259.4
PbS (mp-21276) <1 0 0> <0 0 1> 0.089 253.4
MgO (mp-1265) <1 1 1> <0 0 1> 0.093 31.7
CdWO4 (mp-19387) <0 1 1> <0 0 1> 0.131 245.5
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.133 23.8
LiAlO2 (mp-3427) <0 0 1> <0 0 1> 0.133 190.0
CdWO4 (mp-19387) <1 0 1> <0 0 1> 0.146 221.7
GaTe (mp-542812) <0 1 0> <0 0 1> 0.150 190.0
AlN (mp-661) <0 0 1> <0 0 1> 0.152 102.9
NaCl (mp-22862) <1 1 1> <0 0 1> 0.162 55.4
CdWO4 (mp-19387) <1 0 0> <0 0 1> 0.180 31.7
CdSe (mp-2691) <1 1 1> <0 0 1> 0.185 198.0
YAlO3 (mp-3792) <0 0 1> <0 0 1> 0.205 142.5
SrTiO3 (mp-4651) <1 0 0> <0 0 1> 0.224 221.7
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.229 102.9
LiTaO3 (mp-3666) <1 1 1> <1 0 1> 0.245 129.7
GaSb (mp-1156) <1 1 1> <0 0 1> 0.247 198.0
LiTaO3 (mp-3666) <1 1 0> <1 0 0> 0.250 127.5
LiTaO3 (mp-3666) <1 0 0> <1 1 0> 0.251 73.6
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.251 150.5
Ga2O3 (mp-886) <0 1 0> <1 0 1> 0.254 216.2
C (mp-48) <1 1 1> <0 0 1> 0.255 166.3
Te2W (mp-22693) <1 0 0> <0 0 1> 0.264 293.0
TbScO3 (mp-31119) <0 1 0> <0 0 1> 0.270 221.7
KP(HO2)2 (mp-23959) <0 1 1> <1 0 0> 0.297 212.5
YAlO3 (mp-3792) <0 1 1> <0 0 1> 0.316 47.5
MgF2 (mp-1249) <1 1 1> <0 0 1> 0.337 213.8
Mg (mp-153) <1 1 0> <0 0 1> 0.338 142.5
AlN (mp-661) <1 1 0> <0 0 1> 0.338 324.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
596 146 183 0 0 0
146 596 183 0 0 0
183 183 688 0 0 0
0 0 0 220 0 0
0 0 0 0 220 0
0 0 0 0 0 225
Compliance Tensor Sij (10-12Pa-1)
1.9 -0.3 -0.4 0 0 0
-0.3 1.9 -0.4 0 0 0
-0.4 -0.4 1.7 0 0 0
0 0 0 4.6 0 0
0 0 0 0 4.6 0
0 0 0 0 0 4.4
Shear Modulus GV
224 GPa
Bulk Modulus KV
323 GPa
Shear Modulus GR
224 GPa
Bulk Modulus KR
320 GPa
Shear Modulus GVRH
224 GPa
Bulk Modulus KVRH
321 GPa
Elastic Anisotropy
0.02
Poisson's Ratio
0.22

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
20
U Values
--
Pseudopotentials
VASP PAW: B W_pv
Final Energy/Atom
-9.1062 eV
Corrected Energy
-109.2743 eV
-109.2743 eV = -109.2743 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 23716

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)