material

BW2

ID:

mp-1113

DOI:

10.17188/1187585


Tags: Tungsten boride (2/1) - gamma Tungsten boride (2/1)

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
-0.261 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
16.76 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
I4/mcm [140]
Hall
-I 4 2c
Point Group
4/mmm
Crystal System
tetragonal

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]
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.000 281.4
Au (mp-81) <1 0 0> <0 0 1> 0.003 156.4
C (mp-48) <1 1 1> <1 1 0> 0.008 303.5
Ag (mp-124) <1 0 0> <0 0 1> 0.019 156.4
SrTiO3 (mp-4651) <1 1 0> <0 0 1> 0.042 62.5
CdS (mp-672) <0 0 1> <1 0 0> 0.052 107.3
CsI (mp-614603) <1 1 1> <1 0 0> 0.065 107.3
BN (mp-984) <0 0 1> <0 0 1> 0.072 218.9
NdGaO3 (mp-3196) <1 0 1> <1 0 0> 0.075 53.6
SiC (mp-11714) <0 0 1> <1 0 0> 0.080 107.3
Al2O3 (mp-1143) <1 0 0> <1 0 0> 0.080 187.8
GaN (mp-804) <1 0 0> <1 1 0> 0.082 151.7
SiC (mp-7631) <0 0 1> <1 0 0> 0.088 107.3
PbSe (mp-2201) <1 0 0> <0 0 1> 0.097 156.4
GaN (mp-804) <1 1 0> <1 0 1> 0.097 206.0
MoSe2 (mp-1634) <1 0 0> <1 0 1> 0.099 206.0
SrTiO3 (mp-4651) <1 0 1> <1 0 0> 0.105 53.6
InP (mp-20351) <1 0 0> <0 0 1> 0.108 281.4
Al2O3 (mp-1143) <0 0 1> <1 0 0> 0.109 80.5
CdWO4 (mp-19387) <1 1 1> <1 0 1> 0.110 206.0
LiF (mp-1138) <1 1 1> <1 0 0> 0.110 348.7
SrTiO3 (mp-4651) <0 0 1> <0 0 1> 0.112 31.3
Mg (mp-153) <1 0 0> <1 1 0> 0.113 151.7
Y3Fe5O12 (mp-19648) <1 0 0> <0 0 1> 0.117 156.4
AlN (mp-661) <1 1 0> <1 1 1> 0.121 245.8
ZrO2 (mp-2858) <0 0 1> <0 0 1> 0.125 250.2
LiAlO2 (mp-3427) <1 1 0> <1 0 0> 0.133 187.8
Bi2Se3 (mp-541837) <0 0 1> <1 0 0> 0.137 107.3
BaF2 (mp-1029) <1 0 0> <0 0 1> 0.145 156.4
GaSb (mp-1156) <1 0 0> <0 0 1> 0.165 156.4
SiC (mp-7631) <1 0 0> <1 1 0> 0.175 189.7
Te2Mo (mp-602) <1 1 0> <1 1 0> 0.176 189.7
GaN (mp-804) <1 1 1> <1 0 1> 0.216 123.6
CsI (mp-614603) <1 0 0> <0 0 1> 0.228 62.5
CdSe (mp-2691) <1 0 0> <0 0 1> 0.232 156.4
SiC (mp-11714) <1 0 0> <1 1 0> 0.258 189.7
CsI (mp-614603) <1 1 0> <1 1 0> 0.258 265.5
DyScO3 (mp-31120) <1 1 0> <0 0 1> 0.260 62.5
LiAlO2 (mp-3427) <1 1 1> <1 0 1> 0.266 164.8
GdScO3 (mp-5690) <0 0 1> <1 0 0> 0.287 160.9
WS2 (mp-224) <1 0 0> <1 1 0> 0.289 227.6
GdScO3 (mp-5690) <0 1 0> <1 0 0> 0.294 134.1
GdScO3 (mp-5690) <0 1 1> <1 0 1> 0.301 164.8
WS2 (mp-224) <0 0 1> <1 0 1> 0.302 123.6
MoS2 (mp-1434) <0 0 1> <1 0 1> 0.302 123.6
WS2 (mp-224) <1 0 1> <1 1 0> 0.310 227.6
TiO2 (mp-2657) <1 1 1> <1 0 1> 0.310 206.0
TbScO3 (mp-31119) <1 0 0> <1 1 0> 0.319 227.6
Cu (mp-30) <1 1 1> <1 0 1> 0.343 247.2
Mg (mp-153) <0 0 1> <1 0 1> 0.344 123.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
510 237 237 0 0 0
237 541 215 0 0 0
237 215 541 0 0 0
0 0 0 174 0 0
0 0 0 0 144 0
0 0 0 0 0 144
Compliance Tensor Sij (10-12Pa-1)
2.8 -0.9 -0.9 0 0 0
-0.9 2.5 -0.6 0 0 0
-0.9 -0.6 2.5 0 0 0
0 0 0 5.8 0 0
0 0 0 0 6.9 0
0 0 0 0 0 6.9
Shear Modulus GV
153 GPa
Bulk Modulus KV
330 GPa
Shear Modulus GR
152 GPa
Bulk Modulus KR
330 GPa
Shear Modulus GVRH
152 GPa
Bulk Modulus KVRH
330 GPa
Elastic Anisotropy
0.04
Poisson's Ratio
0.30

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
28
U Values
--
Pseudopotentials
VASP PAW: B W_pv
Final Energy/Atom
-11.1261 eV
Corrected Energy
-66.7567 eV
-66.7567 eV = -66.7567 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 42528
  • 108090
  • 24279

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)