material

W

ID:

mp-91

DOI:

10.17188/1312984


Tags: Tungsten Tungsten - alpha Decasodium dihydrogendodecatungstate 27-hydrate substructure Tungsten - HT

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
0.000 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
18.85 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
Im3m [229]
Hall
-I 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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.000 81.3
LiTaO3 (mp-3666) <0 0 1> <1 1 1> 0.003 70.4
ZnSe (mp-1190) <1 1 1> <1 1 1> 0.003 228.8
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.003 132.1
GaAs (mp-2534) <1 1 1> <1 1 1> 0.003 228.8
GaAs (mp-2534) <1 0 0> <1 0 0> 0.003 132.1
CaF2 (mp-2741) <1 1 1> <1 1 1> 0.005 52.8
CaF2 (mp-2741) <1 1 0> <1 1 0> 0.005 43.1
LiF (mp-1138) <1 1 0> <1 1 0> 0.016 258.6
Al (mp-134) <1 0 0> <1 0 0> 0.023 81.3
KP(HO2)2 (mp-23959) <0 1 0> <1 0 0> 0.043 152.4
GaP (mp-2490) <1 1 1> <1 1 1> 0.049 52.8
GaP (mp-2490) <1 1 0> <1 1 0> 0.049 43.1
MoS2 (mp-1434) <1 0 1> <1 1 0> 0.051 273.0
KP(HO2)2 (mp-23959) <0 0 1> <1 0 0> 0.054 152.4
LiTaO3 (mp-3666) <1 0 1> <1 1 0> 0.057 229.9
Ge (mp-32) <1 1 1> <1 1 1> 0.060 228.8
Ge (mp-32) <1 0 0> <1 0 0> 0.061 132.1
C (mp-48) <1 1 0> <1 0 0> 0.064 335.3
C (mp-66) <1 0 0> <1 0 0> 0.068 50.8
KCl (mp-23193) <1 1 1> <1 1 1> 0.073 70.4
KCl (mp-23193) <1 1 0> <1 1 0> 0.074 57.5
KCl (mp-23193) <1 0 0> <1 0 0> 0.074 40.6
LiNbO3 (mp-3731) <0 0 1> <1 1 1> 0.085 70.4
NaCl (mp-22862) <1 1 0> <1 1 0> 0.086 273.0
SiO2 (mp-6930) <1 0 0> <1 0 0> 0.088 193.0
NdGaO3 (mp-3196) <1 0 1> <1 0 0> 0.103 213.4
Te2W (mp-22693) <0 0 1> <1 1 0> 0.124 201.1
TiO2 (mp-2657) <1 0 1> <1 1 0> 0.127 129.3
Ni (mp-23) <1 1 0> <1 1 0> 0.142 158.0
CdWO4 (mp-19387) <1 1 0> <1 1 0> 0.144 287.4
MgO (mp-1265) <1 0 0> <1 0 0> 0.155 91.4
BN (mp-984) <0 0 1> <1 1 1> 0.165 70.4
CdWO4 (mp-19387) <0 0 1> <1 1 0> 0.189 244.3
NdGaO3 (mp-3196) <0 0 1> <1 1 0> 0.191 215.5
GaN (mp-804) <0 0 1> <1 0 0> 0.194 71.1
WS2 (mp-224) <0 0 1> <1 0 0> 0.201 71.1
MoS2 (mp-1434) <0 0 1> <1 0 0> 0.202 71.1
NdGaO3 (mp-3196) <1 1 1> <1 0 0> 0.206 274.3
NdGaO3 (mp-3196) <0 1 0> <1 1 0> 0.215 43.1
MgAl2O4 (mp-3536) <1 0 0> <1 0 0> 0.216 132.1
WS2 (mp-224) <1 0 1> <1 0 0> 0.220 91.4
ZnO (mp-2133) <0 0 1> <1 1 1> 0.224 123.2
Te2W (mp-22693) <0 1 0> <1 1 0> 0.228 215.5
WS2 (mp-224) <1 0 0> <1 0 0> 0.228 91.4
Fe3O4 (mp-19306) <1 0 0> <1 0 0> 0.233 294.6
AlN (mp-661) <1 1 1> <1 1 1> 0.233 228.8
LiNbO3 (mp-3731) <1 0 1> <1 1 0> 0.236 229.9
ZnO (mp-2133) <1 1 0> <1 1 1> 0.248 211.2
TbScO3 (mp-31119) <0 1 1> <1 1 0> 0.264 215.5
Up to 50 entries displayed.
minimal coincident interface area.

Surfaces

Reference for surface energies and properties: Periodic Table of Wulff Shapes
Miller Indices
(hkl)
Surface Energy
(J/m2, eV/Å2)
Area Fraction Structure
(CIF)
(110) 3.23, 0.20 0.46
(211) 3.39, 0.21 0.42
(321) 3.46, 0.22 0.00
(111) 3.47, 0.22 0.04
(331) 3.48, 0.22 0.00
(332) 3.54, 0.22 0.00
(322) 3.56, 0.22 0.00
(320) 3.57, 0.22 0.00
(221) 3.57, 0.22 0.00
(311) 3.64, 0.23 0.00
(210) 3.67, 0.23 0.00
(310) 3.71, 0.23 0.07
(100) 3.95, 0.25 0.00

Average (area-fraction-weighted) surface energy:
     γ = 3.34, 0.21

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
510 201 201 0 0 0
201 510 201 0 0 0
201 201 510 0 0 0
0 0 0 143 0 0
0 0 0 0 143 0
0 0 0 0 0 143
Compliance Tensor Sij (10-12Pa-1)
2.5 -0.7 -0.7 0 0 0
-0.7 2.5 -0.7 0 0 0
-0.7 -0.7 2.5 0 0 0
0 0 0 7 0 0
0 0 0 0 7 0
0 0 0 0 0 7
Shear Modulus GV
147 GPa
Bulk Modulus KV
304 GPa
Shear Modulus GR
147 GPa
Bulk Modulus KR
304 GPa
Shear Modulus GVRH
147 GPa
Bulk Modulus KVRH
304 GPa
Elastic Anisotropy
0.01
Poisson's Ratio
0.29

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
44
U Values
--
Pseudopotentials
VASP PAW: W_pv
Final Energy/Atom
-12.9591 eV
Corrected Energy
-12.9591 eV
-12.9591 eV = -12.9591 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 44323
  • 53800
  • 44393
  • 653431
  • 52268
  • 45200
  • 43667
  • 653430
  • 76151
  • 653432
  • 653433
  • 52538
  • 43421

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)