material

CuMoO4

ID:

mp-565771

DOI:

10.17188/1273160


Tags: High pressure experimental phase Copper molybdate - III

Material Details

Final Magnetic Moment
0.103 μB

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

Magnetic Ordering
Non-magnetic
Formation Energy / Atom
-1.629 eV

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

Energy Above Hull / Atom
0.037 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
5.26 g/cm3

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

Decomposes To
MoO3 + CuO
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
P1 [2]
Hall
-P 1
Point Group
1
Crystal System
triclinic

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]
YAlO3 (mp-3792) <0 1 0> <1 0 1> 0.013 312.9
AlN (mp-661) <1 0 1> <1 1 0> 0.013 159.7
Ni (mp-23) <1 1 0> <1 0 1> 0.015 34.8
GdScO3 (mp-5690) <0 1 0> <0 1 -1> 0.024 265.3
Al2O3 (mp-1143) <1 0 1> <0 1 0> 0.026 200.2
Al (mp-134) <1 1 0> <1 0 1> 0.030 69.5
ZnSe (mp-1190) <1 1 0> <1 0 1> 0.034 139.1
ZrO2 (mp-2858) <1 1 -1> <0 1 1> 0.035 182.2
WS2 (mp-224) <1 0 0> <0 1 1> 0.036 182.2
Mg (mp-153) <1 0 0> <0 1 0> 0.038 200.2
GdScO3 (mp-5690) <1 0 0> <1 0 1> 0.038 139.1
TiO2 (mp-390) <1 0 0> <1 0 0> 0.038 149.4
TiO2 (mp-2657) <1 1 1> <1 1 0> 0.043 319.4
ZrO2 (mp-2858) <1 1 0> <1 0 1> 0.043 278.2
SiO2 (mp-6930) <1 1 0> <1 1 0> 0.045 239.5
TbScO3 (mp-31119) <1 0 0> <1 0 1> 0.047 139.1
WS2 (mp-224) <1 0 1> <0 1 -1> 0.048 227.4
BaTiO3 (mp-5986) <1 1 0> <0 1 0> 0.048 143.0
KCl (mp-23193) <1 0 0> <0 1 1> 0.051 327.9
Cu (mp-30) <1 1 1> <1 -1 -1> 0.052 203.3
LiAlO2 (mp-3427) <1 0 1> <1 1 -1> 0.052 297.5
BaTiO3 (mp-5986) <1 0 1> <1 -1 1> 0.055 46.9
GaAs (mp-2534) <1 1 0> <1 0 1> 0.057 139.1
ZrO2 (mp-2858) <1 0 -1> <1 -1 0> 0.059 256.4
MgF2 (mp-1249) <0 0 1> <1 1 0> 0.060 239.5
ZrO2 (mp-2858) <1 0 0> <1 -1 -1> 0.062 203.3
TbScO3 (mp-31119) <1 1 0> <0 1 -1> 0.063 189.5
KTaO3 (mp-3614) <1 1 0> <1 0 1> 0.064 69.5
PbS (mp-21276) <1 0 0> <0 1 0> 0.064 143.0
TiO2 (mp-2657) <0 0 1> <1 1 0> 0.065 239.5
SiC (mp-11714) <1 0 1> <1 1 1> 0.067 129.2
CdS (mp-672) <1 1 1> <1 -1 0> 0.070 256.4
SiO2 (mp-6930) <1 1 1> <1 0 1> 0.071 104.3
MgO (mp-1265) <1 0 0> <0 1 0> 0.072 143.0
DyScO3 (mp-31120) <1 1 0> <0 1 -1> 0.072 189.5
DyScO3 (mp-31120) <1 0 0> <1 0 1> 0.076 139.1
LiAlO2 (mp-3427) <1 1 1> <1 0 -1> 0.092 165.1
GdScO3 (mp-5690) <1 1 0> <0 1 -1> 0.095 189.5
GaN (mp-804) <0 0 1> <0 1 0> 0.096 114.4
GaN (mp-804) <1 0 1> <1 -1 0> 0.098 171.0
Fe3O4 (mp-19306) <1 0 0> <0 1 0> 0.099 143.0
Ag (mp-124) <1 1 1> <1 -1 0> 0.100 299.2
Al2O3 (mp-1143) <1 0 0> <0 1 1> 0.101 255.1
TePb (mp-19717) <1 0 0> <1 1 -1> 0.102 347.1
NaCl (mp-22862) <1 1 0> <1 0 1> 0.102 139.1
BaTiO3 (mp-5986) <0 0 1> <0 1 -1> 0.106 189.5
ZrO2 (mp-2858) <1 1 1> <0 1 -1> 0.109 151.6
Mg (mp-153) <1 1 1> <0 0 1> 0.109 213.7
TePb (mp-19717) <1 1 0> <1 1 1> 0.110 301.6
GaSe (mp-1943) <0 0 1> <1 0 0> 0.111 149.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
153 85 79 10 -53 24
85 231 84 50 -19 19
79 84 135 32 -50 5
10 50 32 59 5 -4
-53 -19 -50 5 50 -4
24 19 5 -4 -4 60
Compliance Tensor Sij (10-12Pa-1)
13.4 -3.3 -1.7 0.4 10.8 -3.2
-3.3 7.3 -2.9 -3.8 -3.4 -1.2
-1.7 -2.9 18.2 -8.4 16.3 0.7
0.4 -3.8 -8.4 25.6 -11.8 2.4
10.8 -3.4 16.3 -11.8 47.4 -1.7
-3.2 -1.2 0.7 2.4 -1.7 18.2
Shear Modulus GV
52 GPa
Bulk Modulus KV
113 GPa
Shear Modulus GR
33 GPa
Bulk Modulus KR
43 GPa
Shear Modulus GVRH
42 GPa
Bulk Modulus KVRH
78 GPa
Elastic Anisotropy
4.61
Poisson's Ratio
0.27

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Ca2Ta2CrO8 (mvc-2725) 0.5380 0.081 4
YNb2NO5 (mp-776443) 0.5566 0.085 4
YNb2NO5 (mp-849365) 0.5368 0.074 4
YNb2NO5 (mp-776408) 0.5455 0.072 4
LiV2O5F (mp-766776) 0.5522 0.049 4
WN2 (mp-776321) 0.7254 0.114 2
Al2O3 (mp-755066) 0.7472 0.089 2
CuTeO3 (mp-20977) 0.5678 0.066 3
LiNb3O8 (mp-3368) 0.5755 0.000 3
CuWO4 (mp-510632) 0.3510 0.073 3
Nb2CuO6 (mp-4643) 0.4531 0.050 3
Sb2MoO6 (mp-565786) 0.5454 0.049 3
LaTaZnCrO6 (mvc-9887) 0.7070 0.144 5
CaCo2Te3(ClO4)2 (mp-646538) 0.7344 0.000 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
Mo: 4.38 eV
Pseudopotentials
VASP PAW: Cu_pv Mo_pv O
Final Energy/Atom
-6.3566 eV
Corrected Energy
-88.9591 eV
-88.9591 eV = -76.2788 eV (uncorrected energy) - 7.0620 eV (MP Advanced Correction) - 5.6183 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 39439
Submitted by
User remarks:
  • High pressure experimental phase
  • Copper molybdate - III

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)