material

BW

ID:

mp-7832

DOI:

10.17188/1307729


Tags: Tungsten boride (1/1) Tungsten boride (1/1) - delta

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
-0.368 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
15.33 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
I41/amd [141]
Hall
I 4bw 2bw 1bw
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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
Bi2Te3 (mp-34202) <1 0 0> <0 0 1> 0.000 138.5
BaF2 (mp-1029) <1 0 0> <0 0 1> 0.009 39.6
GdScO3 (mp-5690) <1 1 0> <0 0 1> 0.014 128.6
Y3Fe5O12 (mp-19648) <1 0 0> <0 0 1> 0.017 158.3
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.019 188.0
LiAlO2 (mp-3427) <0 0 1> <0 0 1> 0.031 247.4
Ni (mp-23) <1 0 0> <0 0 1> 0.034 49.5
MoSe2 (mp-1634) <1 1 1> <1 0 0> 0.037 268.1
LiAlO2 (mp-3427) <1 0 0> <0 0 1> 0.044 99.0
ZrO2 (mp-2858) <0 0 1> <0 0 1> 0.047 247.4
BaTiO3 (mp-5986) <1 1 0> <0 0 1> 0.061 118.7
LaF3 (mp-905) <1 1 0> <0 0 1> 0.069 277.1
NaCl (mp-22862) <1 0 0> <0 0 1> 0.069 128.6
LaF3 (mp-905) <0 0 1> <0 0 1> 0.089 316.7
C (mp-48) <1 1 0> <1 0 0> 0.089 268.1
Cu (mp-30) <1 1 1> <0 0 1> 0.090 158.3
WSe2 (mp-1821) <1 0 1> <0 0 1> 0.097 306.8
AlN (mp-661) <1 0 0> <0 0 1> 0.100 79.2
ZnO (mp-2133) <1 0 0> <0 0 1> 0.106 158.3
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.141 89.1
BaF2 (mp-1029) <1 1 0> <0 0 1> 0.158 277.1
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.158 316.7
MoSe2 (mp-1634) <1 0 0> <0 0 1> 0.162 207.8
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.174 79.2
PbS (mp-21276) <1 0 0> <0 0 1> 0.177 178.1
InSb (mp-20012) <1 0 0> <0 0 1> 0.186 89.1
TbScO3 (mp-31119) <1 1 0> <0 0 1> 0.194 128.6
PbSe (mp-2201) <1 1 0> <0 0 1> 0.224 277.1
CdTe (mp-406) <1 0 0> <0 0 1> 0.226 89.1
LiAlO2 (mp-3427) <1 1 0> <0 0 1> 0.235 138.5
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.236 158.3
TiO2 (mp-390) <0 0 1> <0 0 1> 0.238 128.6
Te2W (mp-22693) <1 0 1> <0 0 1> 0.239 99.0
ZrO2 (mp-2858) <0 1 0> <0 0 1> 0.248 197.9
CdWO4 (mp-19387) <1 0 0> <0 0 1> 0.259 188.0
AlN (mp-661) <1 1 0> <0 0 1> 0.277 188.0
Mg (mp-153) <1 0 0> <0 0 1> 0.292 49.5
Fe3O4 (mp-19306) <1 0 0> <0 0 1> 0.293 287.0
GaSb (mp-1156) <1 1 0> <0 0 1> 0.299 277.1
Mg (mp-153) <0 0 1> <0 0 1> 0.304 69.3
TiO2 (mp-2657) <1 0 1> <0 0 1> 0.306 207.8
ZnO (mp-2133) <1 1 0> <1 0 0> 0.334 268.1
Al (mp-134) <1 1 0> <0 0 1> 0.353 257.3
DyScO3 (mp-31120) <1 1 0> <0 0 1> 0.366 128.6
YVO4 (mp-19133) <1 0 0> <0 0 1> 0.368 138.5
CdSe (mp-2691) <1 1 0> <0 0 1> 0.370 277.1
NdGaO3 (mp-3196) <0 0 1> <0 0 1> 0.383 366.1
MgO (mp-1265) <1 0 0> <0 0 1> 0.384 89.1
BaTiO3 (mp-5986) <1 0 1> <0 0 1> 0.392 188.0
CdS (mp-672) <0 0 1> <0 0 1> 0.400 316.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
543 251 231 -0 -0 0
251 543 231 0 -0 0
231 231 566 -0 -0 0
-0 0 -0 219 0 -0
-0 -0 -0 0 219 -0
0 0 0 -0 -0 247
Compliance Tensor Sij (10-12Pa-1)
2.5 -0.9 -0.7 0 0 0
-0.9 2.5 -0.7 0 0 0
-0.7 -0.7 2.3 0 0 0
0 0 0 4.6 0 0
0 0 0 0 4.6 0
0 0 0 0 0 4.1
Shear Modulus GV
199 GPa
Bulk Modulus KV
342 GPa
Shear Modulus GR
192 GPa
Bulk Modulus KR
342 GPa
Shear Modulus GVRH
196 GPa
Bulk Modulus KVRH
342 GPa
Elastic Anisotropy
0.19
Poisson's Ratio
0.26

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
64
U Values
--
Pseudopotentials
VASP PAW: B W_pv
Final Energy/Atom
-10.1870 eV
Corrected Energy
-81.4962 eV
-81.4962 eV = -81.4962 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 24281
  • 615698
  • 615685

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)