material

W

ID:

mp-8641

DOI:

10.17188/1273018


Tags: Tungsten

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
0.481 eV

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

Energy Above Hull / Atom
0.481 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
18.47 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
Fm3m [225]
Hall
-F 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]
GaTe (mp-542812) <1 0 1> <1 0 0> -2.036 98.1
Mg (mp-153) <1 1 0> <1 0 0> -1.970 261.6
LiAlO2 (mp-3427) <1 0 1> <1 0 0> -1.397 130.8
C (mp-48) <1 0 1> <1 1 1> -1.197 198.2
TeO2 (mp-2125) <0 1 1> <1 1 1> -1.156 226.5
ZrO2 (mp-2858) <1 0 -1> <1 0 0> -1.153 327.0
SiC (mp-11714) <1 1 1> <1 1 0> -1.147 277.4
TiO2 (mp-2657) <1 1 0> <1 0 0> -1.135 310.6
Mg (mp-153) <1 1 1> <1 0 0> -1.051 245.2
Ga2O3 (mp-886) <0 1 0> <1 0 0> -0.973 212.5
ZrO2 (mp-2858) <0 1 1> <1 1 0> -0.894 277.4
Au (mp-81) <1 1 1> <1 0 0> -0.870 245.2
GaN (mp-804) <1 0 0> <1 1 0> -0.870 254.3
LiGaO2 (mp-5854) <1 1 1> <1 0 0> -0.815 277.9
GaN (mp-804) <1 1 1> <1 0 0> -0.801 245.2
CdWO4 (mp-19387) <1 0 0> <1 0 0> -0.777 245.2
Te2W (mp-22693) <0 1 1> <1 0 0> -0.775 294.3
TiO2 (mp-2657) <1 0 0> <1 0 0> -0.772 81.7
Te2Mo (mp-602) <1 0 0> <1 1 0> -0.763 277.4
NdGaO3 (mp-3196) <0 0 1> <1 1 0> -0.732 92.5
TiO2 (mp-390) <1 1 0> <1 1 0> -0.689 208.1
GaN (mp-804) <1 0 1> <1 1 0> -0.688 115.6
Fe2O3 (mp-24972) <1 1 0> <1 0 0> -0.679 245.2
ZrO2 (mp-2858) <0 1 0> <1 0 0> -0.678 196.2
TeO2 (mp-2125) <0 1 0> <1 1 0> -0.661 69.4
ZrO2 (mp-2858) <1 0 1> <1 0 0> -0.653 130.8
AlN (mp-661) <1 0 0> <1 1 0> -0.642 254.3
NdGaO3 (mp-3196) <1 0 0> <1 0 0> -0.611 130.8
Te2W (mp-22693) <0 0 1> <1 0 0> -0.605 245.2
MgF2 (mp-1249) <1 0 1> <1 0 0> -0.594 130.8
TbScO3 (mp-31119) <0 1 0> <1 0 0> -0.533 130.8
AlN (mp-661) <1 0 1> <1 1 0> -0.522 161.8
SiO2 (mp-6930) <1 0 1> <1 1 1> -0.512 141.6
GdScO3 (mp-5690) <0 1 0> <1 0 0> -0.487 130.8
DyScO3 (mp-31120) <0 1 0> <1 0 0> -0.464 130.8
NdGaO3 (mp-3196) <1 0 1> <1 1 0> -0.428 161.8
BaTiO3 (mp-5986) <1 0 1> <1 1 0> -0.419 23.1
GdScO3 (mp-5690) <1 0 1> <1 1 1> -0.395 56.6
Mg (mp-153) <1 0 0> <1 1 0> -0.395 185.0
ZrO2 (mp-2858) <1 1 0> <1 1 0> -0.384 277.4
AlN (mp-661) <0 0 1> <1 0 0> -0.383 228.9
CdWO4 (mp-19387) <0 1 0> <1 0 0> -0.371 130.8
YVO4 (mp-19133) <1 1 1> <1 1 0> -0.371 254.3
LiGaO2 (mp-5854) <0 1 1> <1 0 0> -0.360 343.3
GaN (mp-804) <0 0 1> <1 0 0> -0.355 81.7
SiC (mp-7631) <1 0 0> <1 0 0> -0.337 327.0
TeO2 (mp-2125) <1 1 0> <1 0 0> -0.315 98.1
ZrO2 (mp-2858) <1 0 0> <1 0 0> -0.268 261.6
MgF2 (mp-1249) <1 1 0> <1 0 0> -0.258 147.1
AlN (mp-661) <1 1 0> <1 0 0> -0.251 294.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
70 389 389 0 0 0
389 70 389 0 0 0
389 389 70 0 0 0
0 0 0 -74 0 0
0 0 0 0 -74 0
0 0 0 0 0 -74
Compliance Tensor Sij (10-12Pa-1)
-1.7 1.4 1.4 0 0 0
1.4 -1.7 1.4 0 0 0
1.4 1.4 -1.7 0 0 0
0 0 0 -13.5 0 0
0 0 0 0 -13.5 0
0 0 0 0 0 -13.5
Shear Modulus GV
-108 GPa
Bulk Modulus KV
283 GPa
Shear Modulus GR
-94 GPa
Bulk Modulus KR
283 GPa
Shear Modulus GVRH
-101 GPa
Bulk Modulus KVRH
283 GPa
Elastic Anisotropy
0.74
Poisson's Ratio
0.70

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
110
U Values
--
Pseudopotentials
VASP PAW: W_pv
Final Energy/Atom
-12.4777 eV
Corrected Energy
-12.4777 eV
-12.4777 eV = -12.4777 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 167904
  • 41521

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)