material

Co3W

ID:

mp-2157

DOI:

10.17188/1197003


Tags: Cobalt tungsten (3/1)

Material Details

Final Magnetic Moment
1.802 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
-0.081 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
12.90 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
P63/mmc [194]
Hall
-P 6c 2c
Point Group
6/mmm
Crystal System
hexagonal

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]
TiO2 (mp-2657) <1 1 1> <0 0 1> 0.000 204.0
Cu (mp-30) <1 1 1> <0 0 1> 0.001 22.7
Au (mp-81) <1 1 1> <0 0 1> 0.010 90.7
CaF2 (mp-2741) <1 1 1> <0 0 1> 0.016 158.7
Te2Mo (mp-602) <1 1 0> <1 0 0> 0.016 188.7
MgO (mp-1265) <1 1 0> <1 0 1> 0.020 154.4
Te2Mo (mp-602) <1 0 0> <0 0 1> 0.028 272.0
LiGaO2 (mp-5854) <0 0 1> <1 0 0> 0.030 83.8
YVO4 (mp-19133) <1 1 1> <1 0 0> 0.031 83.8
BaF2 (mp-1029) <1 1 1> <0 0 1> 0.037 68.0
LiF (mp-1138) <1 0 0> <1 0 0> 0.041 83.8
SiC (mp-7631) <0 0 1> <0 0 1> 0.056 158.7
GaP (mp-2490) <1 1 1> <0 0 1> 0.062 158.7
PbS (mp-21276) <1 0 0> <1 0 1> 0.065 216.1
SiC (mp-11714) <0 0 1> <0 0 1> 0.065 158.7
C (mp-48) <0 0 1> <0 0 1> 0.075 68.0
Ag (mp-124) <1 1 1> <0 0 1> 0.078 90.7
LiAlO2 (mp-3427) <1 1 1> <1 0 0> 0.083 272.5
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.087 22.7
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.089 68.0
TiO2 (mp-390) <0 0 1> <1 0 1> 0.104 216.1
MgO (mp-1265) <1 0 0> <1 0 1> 0.112 216.1
Ge (mp-32) <1 0 0> <1 0 0> 0.118 167.7
Ge (mp-32) <1 1 1> <1 1 0> 0.118 290.5
Si (mp-149) <1 1 0> <1 0 1> 0.124 339.6
CeO2 (mp-20194) <1 1 0> <1 0 1> 0.127 339.6
WS2 (mp-224) <1 1 1> <1 0 0> 0.134 314.4
CdWO4 (mp-19387) <0 1 0> <1 1 0> 0.165 290.5
AlN (mp-661) <1 0 1> <1 0 0> 0.183 125.8
PbSe (mp-2201) <1 1 1> <0 0 1> 0.190 68.0
Cu (mp-30) <1 0 0> <1 0 1> 0.210 92.6
Fe3O4 (mp-19306) <1 0 0> <1 0 1> 0.211 216.1
SiC (mp-7631) <1 0 0> <1 0 0> 0.212 188.7
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.214 68.0
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.217 68.0
NdGaO3 (mp-3196) <0 1 0> <0 0 1> 0.225 340.0
TiO2 (mp-2657) <1 0 0> <1 1 0> 0.230 181.5
TePb (mp-19717) <1 1 1> <0 0 1> 0.231 294.7
C (mp-66) <1 1 0> <0 0 1> 0.233 90.7
Mg (mp-153) <1 0 0> <1 0 0> 0.239 83.8
GaP (mp-2490) <1 1 0> <1 0 1> 0.244 339.6
GaAs (mp-2534) <1 0 0> <1 0 0> 0.245 167.7
GaAs (mp-2534) <1 1 1> <1 1 0> 0.245 290.5
SiC (mp-8062) <1 1 0> <1 1 0> 0.250 108.9
Te2W (mp-22693) <0 1 0> <0 0 1> 0.252 272.0
CdSe (mp-2691) <1 1 0> <1 1 0> 0.253 108.9
SiC (mp-8062) <1 1 1> <0 0 1> 0.264 294.7
GaSb (mp-1156) <1 1 1> <0 0 1> 0.273 68.0
GaSb (mp-1156) <1 1 0> <1 1 0> 0.274 108.9
AlN (mp-661) <0 0 1> <0 0 1> 0.278 158.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
487 192 155 0 0 0
192 487 155 0 0 0
155 155 535 0 0 0
0 0 0 119 0 0
0 0 0 0 119 0
0 0 0 0 0 147
Compliance Tensor Sij (10-12Pa-1)
2.5 -0.8 -0.5 0 0 0
-0.8 2.5 -0.5 0 0 0
-0.5 -0.5 2.2 0 0 0
0 0 0 8.4 0 0
0 0 0 0 8.4 0
0 0 0 0 0 6.8
Shear Modulus GV
144 GPa
Bulk Modulus KV
279 GPa
Shear Modulus GR
140 GPa
Bulk Modulus KR
279 GPa
Shear Modulus GVRH
142 GPa
Bulk Modulus KVRH
279 GPa
Elastic Anisotropy
0.14
Poisson's Ratio
0.28

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
28
U Values
--
Pseudopotentials
VASP PAW: Co W_pv
Final Energy/Atom
-8.6538 eV
Corrected Energy
-69.2300 eV
-69.2300 eV = -69.2300 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 625553
  • 102722

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)