material

W

ID:

mp-11334

DOI:

10.17188/1187745


Tags: Tungsten - beta

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
0.090 eV

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

Energy Above Hull / Atom
0.090 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
18.53 g/cm3

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

Decomposes To
W
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
Pm3n [223]
Hall
-P 4n 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]
NaCl (mp-22862) <1 0 0> <1 0 0> 0.001 129.5
Ga2O3 (mp-886) <1 0 -1> <1 1 1> 0.006 269.1
PbSe (mp-2201) <1 1 0> <1 1 0> 0.006 109.9
Ag (mp-124) <1 1 0> <1 1 0> 0.012 73.2
Al2O3 (mp-1143) <0 0 1> <1 1 1> 0.015 179.4
LiGaO2 (mp-5854) <0 1 1> <1 0 0> 0.018 129.5
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.028 129.5
GaSb (mp-1156) <1 1 0> <1 1 0> 0.033 109.9
YVO4 (mp-19133) <1 0 0> <1 1 0> 0.056 183.1
CdSe (mp-2691) <1 1 0> <1 1 0> 0.070 109.9
GaN (mp-804) <1 0 1> <1 0 0> 0.086 284.9
TiO2 (mp-390) <0 0 1> <1 0 0> 0.092 129.5
ZnO (mp-2133) <0 0 1> <1 1 1> 0.105 179.4
AlN (mp-661) <0 0 1> <1 1 1> 0.107 134.6
Au (mp-81) <1 1 0> <1 1 0> 0.108 73.2
Al (mp-134) <1 0 0> <1 0 0> 0.119 129.5
GaTe (mp-542812) <1 0 1> <1 1 0> 0.120 293.0
Cu (mp-30) <1 1 1> <1 0 0> 0.121 181.3
YVO4 (mp-19133) <1 0 1> <1 0 0> 0.131 207.2
YVO4 (mp-19133) <0 0 1> <1 0 0> 0.148 51.8
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.159 129.5
CaCO3 (mp-3953) <1 0 1> <1 0 0> 0.160 181.3
Cu (mp-30) <1 1 0> <1 1 0> 0.178 36.6
Ni (mp-23) <1 0 0> <1 0 0> 0.185 207.2
LaAlO3 (mp-2920) <0 0 1> <1 1 1> 0.190 179.4
Cu (mp-30) <1 0 0> <1 0 0> 0.194 25.9
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.209 129.5
MgO (mp-1265) <1 0 0> <1 0 0> 0.214 233.1
WS2 (mp-224) <1 0 1> <1 0 0> 0.228 233.1
Te2Mo (mp-602) <1 0 1> <1 1 1> 0.241 224.3
SiC (mp-8062) <1 1 1> <1 1 1> 0.264 134.6
Fe2O3 (mp-24972) <0 0 1> <1 0 0> 0.272 181.3
SiC (mp-8062) <1 1 0> <1 1 0> 0.272 109.9
Te2Mo (mp-602) <1 0 0> <1 1 0> 0.284 109.9
Mg (mp-153) <1 0 1> <1 0 0> 0.286 284.9
C (mp-66) <1 1 0> <1 1 0> 0.304 36.6
SiC (mp-7631) <0 0 1> <1 1 1> 0.319 134.6
KCl (mp-23193) <1 0 0> <1 0 0> 0.319 207.2
PbSe (mp-2201) <1 0 0> <1 1 1> 0.319 314.0
CdS (mp-672) <1 0 0> <1 1 0> 0.328 256.4
LaF3 (mp-905) <0 0 1> <1 1 1> 0.328 44.9
C (mp-66) <1 0 0> <1 0 0> 0.332 25.9
BN (mp-984) <1 0 1> <1 0 0> 0.344 259.0
SiC (mp-11714) <0 0 1> <1 1 1> 0.345 134.6
C (mp-48) <0 0 1> <1 0 0> 0.388 233.1
ZnTe (mp-2176) <1 1 0> <1 1 0> 0.409 109.9
LiGaO2 (mp-5854) <0 0 1> <1 1 0> 0.423 109.9
GaSb (mp-1156) <1 0 0> <1 1 1> 0.430 314.0
BaF2 (mp-1029) <1 1 0> <1 1 0> 0.466 109.9
InAs (mp-20305) <1 1 0> <1 1 0> 0.468 109.9
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)
(100) 3.29, 0.21 0.16
(210) 3.40, 0.21 0.59
(111) 3.61, 0.23 0.07
(110) 3.61, 0.23 0.00
(211) 3.62, 0.23 0.08
(221) 3.63, 0.23 0.09

Average (area-fraction-weighted) surface energy:
     γ = 3.44, 0.21

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
593 152 152 0 0 0
152 593 152 0 0 0
152 152 593 0 0 0
0 0 0 97 0 0
0 0 0 0 97 0
0 0 0 0 0 97
Compliance Tensor Sij (10-12Pa-1)
1.9 -0.4 -0.4 0 0 0
-0.4 1.9 -0.4 0 0 0
-0.4 -0.4 1.9 0 0 0
0 0 0 10.3 0 0
0 0 0 0 10.3 0
0 0 0 0 0 10.3
Shear Modulus GV
146 GPa
Bulk Modulus KV
299 GPa
Shear Modulus GR
125 GPa
Bulk Modulus KR
299 GPa
Shear Modulus GVRH
136 GPa
Bulk Modulus KVRH
299 GPa
Elastic Anisotropy
0.86
Poisson's Ratio
0.30

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
10
U Values
--
Pseudopotentials
VASP PAW: W_pv
Final Energy/Atom
-12.8687 eV
Corrected Energy
-102.9496 eV
-102.9496 eV = -102.9496 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 52344

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)