material

CoMoO4

ID:

mp-19435

DOI:

10.17188/1194449


Tags: Cobalt molybdate - II Cobalt molybdate - II, HP

Material Details

Final Magnetic Moment
3.000 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
FM
Formation Energy / Atom
-1.856 eV

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

Energy Above Hull / Atom
0.004 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
5.37 g/cm3

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

Decomposes To
CoMoO4
Band Gap
1.690 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
P2/c [13]
Hall
-P 2yc
Point Group
2/m
Crystal System
monoclinic

Electronic Structure

Topological data for ICSD ID 81061 from Topological Materials Database
Topological Classification
SM*
Subclassification
ESFD
Crossing Type
Point
* Semimetal
Enforced Semimetal with Fermi point Degeneracy
Band Structure
Density of States
Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

sign indicates spin ↑ ↓

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]
LiAlO2 (mp-3427) <1 0 1> <0 1 0> 0.004 257.7
MgAl2O4 (mp-3536) <1 1 1> <1 0 0> 0.005 115.3
YAlO3 (mp-3792) <1 1 0> <1 1 0> 0.010 111.4
ZnO (mp-2133) <1 0 1> <0 1 1> 0.012 179.0
SrTiO3 (mp-4651) <0 0 1> <1 1 0> 0.013 185.7
TbScO3 (mp-31119) <0 0 1> <1 0 1> 0.016 158.5
SiC (mp-11714) <1 0 1> <1 1 0> 0.017 260.0
InSb (mp-20012) <1 1 0> <0 1 0> 0.019 187.4
SiO2 (mp-6930) <1 0 1> <0 1 0> 0.021 70.3
AlN (mp-661) <1 0 0> <0 1 0> 0.022 46.8
WS2 (mp-224) <0 0 1> <1 0 0> 0.022 115.3
MoS2 (mp-1434) <0 0 1> <1 0 0> 0.023 115.3
WSe2 (mp-1821) <1 1 0> <1 0 0> 0.026 86.5
CdTe (mp-406) <1 1 0> <0 1 0> 0.027 187.4
LaF3 (mp-905) <1 1 0> <1 1 0> 0.027 185.7
ZrO2 (mp-2858) <1 0 1> <0 1 0> 0.032 257.7
DyScO3 (mp-31120) <1 0 1> <1 0 1> 0.034 277.4
GdScO3 (mp-5690) <0 0 1> <1 0 1> 0.035 158.5
GdScO3 (mp-5690) <1 1 1> <0 0 1> 0.036 216.6
GaTe (mp-542812) <1 0 -1> <1 1 1> 0.040 230.2
BaTiO3 (mp-5986) <1 0 1> <1 0 0> 0.045 115.3
ZnO (mp-2133) <1 0 0> <0 0 1> 0.045 243.7
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.045 135.4
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.046 135.4
SiO2 (mp-6930) <0 0 1> <1 0 0> 0.051 86.5
BaTiO3 (mp-5986) <1 0 0> <0 1 0> 0.054 187.4
GaN (mp-804) <0 0 1> <1 0 0> 0.058 115.3
InP (mp-20351) <1 0 0> <1 0 1> 0.060 317.0
Mg (mp-153) <0 0 1> <1 0 0> 0.064 115.3
Te2Mo (mp-602) <1 1 0> <0 0 1> 0.065 189.5
Ni (mp-23) <1 1 0> <0 1 0> 0.066 70.3
ZrO2 (mp-2858) <0 1 1> <1 1 1> 0.069 276.2
ZrO2 (mp-2858) <1 1 -1> <1 1 1> 0.074 46.0
BN (mp-984) <0 0 1> <1 0 0> 0.075 86.5
ZrO2 (mp-2858) <1 0 0> <1 1 1> 0.076 230.2
SiO2 (mp-6930) <1 0 0> <1 1 0> 0.078 111.4
DyScO3 (mp-31120) <0 0 1> <1 0 1> 0.079 158.5
TiO2 (mp-2657) <1 1 1> <0 1 1> 0.081 322.2
ZrO2 (mp-2858) <0 0 1> <1 1 0> 0.083 111.4
SiC (mp-7631) <1 0 1> <0 1 1> 0.085 143.2
CdWO4 (mp-19387) <0 1 1> <0 1 0> 0.096 281.1
TiO2 (mp-2657) <1 0 1> <0 1 1> 0.100 179.0
CdWO4 (mp-19387) <0 1 0> <1 1 1> 0.100 184.1
Mg (mp-153) <1 1 0> <1 1 1> 0.104 230.2
AlN (mp-661) <1 0 1> <0 0 1> 0.106 54.2
CaCO3 (mp-3953) <1 0 0> <1 0 0> 0.106 86.5
WSe2 (mp-1821) <1 0 0> <1 1 0> 0.107 148.6
KTaO3 (mp-3614) <1 1 0> <1 0 0> 0.108 115.3
Al (mp-134) <1 1 0> <1 0 0> 0.110 115.3
ZnO (mp-2133) <0 0 1> <0 0 1> 0.111 189.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
262 101 99 0 21 0
101 207 101 0 0 0
99 101 202 0 7 0
0 0 0 29 0 -17
21 0 7 0 72 0
0 0 0 -17 0 63
Compliance Tensor Sij (10-12Pa-1)
5.2 -1.7 -1.6 0 -1.3 0
-1.7 6.9 -2.7 0 0.7 0
-1.6 -2.7 7.1 0 -0.2 0
0 0 0 41.2 0 11.4
-1.3 0.7 -0.2 0 14.2 0
0 0 0 11.4 0 19.1
Shear Modulus GV
58 GPa
Bulk Modulus KV
141 GPa
Shear Modulus GR
46 GPa
Bulk Modulus KR
139 GPa
Shear Modulus GVRH
52 GPa
Bulk Modulus KVRH
140 GPa
Elastic Anisotropy
1.25
Poisson's Ratio
0.34

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
V5Fe3O16 (mp-690125) 0.1884 0.049 3
CoWO4 (mp-558395) 0.1761 0.000 3
MgWO4 (mp-18875) 0.1443 0.000 3
NiMoO4 (mp-19019) 0.0778 0.010 3
ZnWO4 (mp-18918) 0.1571 0.000 3
Li2W(OF2)2 (mp-772400) 0.3145 0.002 4
InCu(WO4)2 (mp-689442) 0.2810 0.037 4
LuCu(WO4)2 (mp-505162) 0.3338 0.033 4
LiGa(WO4)2 (mp-19695) 0.3349 0.022 4
YMo(WO4)2 (mvc-742) 0.3253 0.014 4
MgH2 (mp-23711) 0.4284 0.001 2
GeO2 (mp-10913) 0.4252 0.041 2
SnO2 (mp-12978) 0.4201 0.018 2
CeSe2 (mp-1080851) 0.4167 0.148 2
TiO2 (mp-1439) 0.3535 0.031 2
Li4ZrNb(TeO6)2 (mp-756177) 0.6780 0.060 5
SrLaMnRuO6 (mp-39239) 0.7351 0.022 5
LaZnCrWO6 (mvc-9890) 0.7186 0.166 5
NaLiV(OF)2 (mp-764851) 0.7136 0.082 5
LaZnFeCoO6 (mvc-9020) 0.7265 0.128 5
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+U
Energy Cutoff
520 eV
# of K-points
None
U Values
Co: 3.32 eV
Mo: 4.38 eV
Pseudopotentials
VASP PAW: Co Mo_pv O
Final Energy/Atom
-6.7677 eV
Corrected Energy
-97.6412 eV
-97.6412 eV = -81.2129 eV (uncorrected energy) - 10.8100 eV (MP Advanced Correction) - 5.6183 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 81061
  • 281235
Submitted by
User remarks:
  • Cobalt molybdate - II, HP

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)