material

W
ID:

mp-8641
DOI:

10.17188/1273018

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
NM
Formation Energy / Atom
0.471 eV

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

Energy Above Hull / Atom
0.471 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

Electronic Structure

Band Structure and Density of States

Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

X-Ray Diffraction

    Select radiation source:
  • 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:
Visualize with ELATE
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

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
ZnCu2Ni (mp-30593) 0.1125 0.005 3
CrCoPt2 (mp-570863) 0.0492 0.034 3
LiCa6Ge (mp-12609) 0.0000 0.183 3
GaFeNi2 (mp-1065359) 0.0412 0.065 3
GaCo2Ni (mp-1018060) 0.0157 0.075 3
Cr8Ni50Mo15W2 (mp-767372) 0.2155 0.028 4
CrFeCoNi (mp-1012640) 0.3608 0.065 4
CrFeCoNi (mp-1096923) 0.4019 0.193 4
CuPt7 (mp-12608) 0.0000 0.000 2
SbPt7 (mp-1030) 0.0000 0.019 2
Tm3P (mp-971958) 0.0000 0.489 2
LiPt7 (mp-30765) 0.0000 0.000 2
Ca7Ge (mp-10008) 0.0000 0.224 2
Pt (mp-126) 0.0000 0.000 1
Pd (mp-2) 0.0000 0.000 1
Fe (mp-150) 0.0000 0.148 1
Co (mp-102) 0.0000 0.016 1
Tm (mp-10660) 0.0000 0.031 1
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: W_pv
Final Energy/Atom
-12.4867 eV
Corrected Energy
-12.4867 eV
-12.4867 eV = -12.4867 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 41521
Submitted by
User remarks:
  • Tungsten

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)