material

Co3Mo

ID:

mp-1139

DOI:

10.17188/1187793


Tags: Cobalt molybdenum (3/1) Cobalt molydenum (3/1)

Material Details

Final Magnetic Moment
1.829 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
-0.046 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
9.79 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]
Cu (mp-30) <1 1 1> <0 0 1> 0.001 22.6
Au (mp-81) <1 1 1> <0 0 1> 0.002 90.5
TiO2 (mp-2657) <1 1 1> <0 0 1> 0.004 203.7
MgO (mp-1265) <1 1 0> <1 0 1> 0.004 154.0
YVO4 (mp-19133) <1 1 1> <1 0 0> 0.005 83.6
CaF2 (mp-2741) <1 1 1> <0 0 1> 0.005 158.4
LiF (mp-1138) <1 0 0> <1 0 0> 0.009 83.6
LiGaO2 (mp-5854) <0 0 1> <1 0 0> 0.024 83.6
SiC (mp-7631) <0 0 1> <0 0 1> 0.031 158.4
GaP (mp-2490) <1 1 1> <0 0 1> 0.036 158.4
SiC (mp-11714) <0 0 1> <0 0 1> 0.038 158.4
Te2Mo (mp-602) <1 0 0> <0 0 1> 0.042 271.6
LiAlO2 (mp-3427) <1 1 1> <1 0 0> 0.044 271.7
Ag (mp-124) <1 1 1> <0 0 1> 0.048 90.5
Te2Mo (mp-602) <1 1 0> <1 0 0> 0.050 188.1
Ge (mp-32) <1 1 1> <1 1 0> 0.054 289.6
Ge (mp-32) <1 0 0> <1 0 0> 0.054 167.2
BaF2 (mp-1029) <1 1 1> <0 0 1> 0.056 67.9
PbS (mp-21276) <1 0 0> <1 0 1> 0.063 215.7
BaTiO3 (mp-5986) <1 1 0> <1 0 0> 0.079 355.3
Si (mp-149) <1 1 0> <1 0 1> 0.098 338.9
CeO2 (mp-20194) <1 1 0> <1 0 1> 0.099 338.9
C (mp-48) <0 0 1> <0 0 1> 0.100 67.9
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.113 22.6
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.116 67.9
TiO2 (mp-390) <0 0 1> <1 0 1> 0.121 215.7
WS2 (mp-224) <1 1 0> <1 0 0> 0.122 313.5
ZrO2 (mp-2858) <1 0 1> <1 1 0> 0.129 217.2
MgO (mp-1265) <1 0 0> <1 0 1> 0.131 215.7
PbSe (mp-2201) <1 1 1> <0 0 1> 0.136 67.9
GaAs (mp-2534) <1 1 1> <1 1 0> 0.142 289.6
GaAs (mp-2534) <1 0 0> <1 0 0> 0.143 167.2
Cu (mp-30) <1 0 0> <1 0 1> 0.144 92.4
WS2 (mp-224) <1 1 1> <1 0 0> 0.148 313.5
CdWO4 (mp-19387) <0 1 0> <1 1 0> 0.155 289.6
TiO2 (mp-2657) <1 0 0> <1 1 0> 0.156 181.0
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.156 67.9
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.158 67.9
AlN (mp-661) <1 0 1> <1 0 0> 0.159 125.4
GaSb (mp-1156) <1 1 1> <0 0 1> 0.204 67.9
C (mp-66) <1 1 0> <0 0 1> 0.208 90.5
Te2W (mp-22693) <0 1 0> <0 0 1> 0.213 271.6
ZnSe (mp-1190) <1 1 1> <1 1 0> 0.218 289.6
SiC (mp-7631) <1 0 0> <1 0 0> 0.219 188.1
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.219 167.2
InP (mp-20351) <1 0 0> <1 0 1> 0.222 215.7
NdGaO3 (mp-3196) <0 1 0> <0 0 1> 0.230 339.5
Fe3O4 (mp-19306) <1 0 0> <1 0 1> 0.244 215.7
Mg (mp-153) <1 0 0> <1 0 0> 0.246 83.6
SiC (mp-8062) <1 1 0> <1 1 0> 0.254 108.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
452 179 145 0 0 0
179 452 145 0 0 0
145 145 501 0 0 0
0 0 0 113 0 0
0 0 0 0 113 0
0 0 0 0 0 137
Compliance Tensor Sij (10-12Pa-1)
2.7 -0.9 -0.5 0 0 0
-0.9 2.7 -0.5 0 0 0
-0.5 -0.5 2.3 0 0 0
0 0 0 8.8 0 0
0 0 0 0 8.8 0
0 0 0 0 0 7.3
Shear Modulus GV
135 GPa
Bulk Modulus KV
260 GPa
Shear Modulus GR
131 GPa
Bulk Modulus KR
260 GPa
Shear Modulus GVRH
133 GPa
Bulk Modulus KVRH
260 GPa
Elastic Anisotropy
0.13
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 Mo_pv
Final Energy/Atom
-8.0940 eV
Corrected Energy
-64.7517 eV
-64.7517 eV = -64.7517 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 624216
  • 102542

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)