material

Mg(MoO2)2

ID:

mvc-7794

DOI:

10.17188/1322728


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
AFM
Formation Energy / Atom
-1.855 eV

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

Energy Above Hull / Atom
0.450 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
5.42 g/cm3

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

Decomposes To
Mg(MoO2)2
Band Gap
0.594 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
C2/m [12]
Hall
-C 2y
Point Group
2/m
Crystal System
monoclinic
We have not yet calculated a detailed bandstructure for this material
  • 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]
Te2W (mp-22693) <1 1 0> <0 0 1> 0.001 223.5
BN (mp-984) <1 1 0> <0 0 1> 0.006 134.1
TiO2 (mp-390) <1 1 0> <1 0 0> 0.016 209.5
SiC (mp-7631) <1 0 1> <0 1 0> 0.017 237.4
MoSe2 (mp-1634) <1 1 0> <0 0 1> 0.018 89.4
MoSe2 (mp-1634) <1 1 1> <0 0 1> 0.018 89.4
Ge(Bi3O5)4 (mp-23352) <1 1 0> <1 0 0> 0.045 149.6
WSe2 (mp-1821) <1 0 1> <0 1 1> 0.049 253.7
SiC (mp-8062) <1 1 0> <1 1 -1> 0.050 246.6
InAs (mp-20305) <1 1 0> <0 0 1> 0.055 268.2
Te2W (mp-22693) <0 1 0> <0 0 1> 0.055 268.2
ZrO2 (mp-2858) <1 1 0> <1 0 -1> 0.063 199.3
AlN (mp-661) <1 0 0> <0 1 1> 0.065 126.9
BN (mp-984) <1 1 1> <0 0 1> 0.065 134.1
ZnTe (mp-2176) <1 1 0> <0 0 1> 0.066 268.2
TiO2 (mp-390) <1 0 0> <1 0 -1> 0.067 332.2
InP (mp-20351) <1 1 0> <1 0 0> 0.070 149.6
C (mp-66) <1 1 0> <1 0 0> 0.073 89.8
TiO2 (mp-390) <1 0 1> <0 1 0> 0.079 118.7
CeO2 (mp-20194) <1 0 0> <1 0 -1> 0.080 265.7
DyScO3 (mp-31120) <1 0 0> <1 0 1> 0.080 136.9
TbScO3 (mp-31119) <1 0 0> <1 0 1> 0.085 136.9
Si (mp-149) <1 0 0> <1 0 -1> 0.086 265.7
LaF3 (mp-905) <1 0 0> <1 0 -1> 0.090 265.7
Ni (mp-23) <1 1 1> <1 0 -1> 0.106 298.9
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.112 134.1
InAs (mp-20305) <1 1 1> <0 0 1> 0.113 134.1
MoSe2 (mp-1634) <0 0 1> <1 0 -1> 0.115 66.4
WSe2 (mp-1821) <0 0 1> <1 0 -1> 0.115 66.4
CeO2 (mp-20194) <1 1 1> <0 0 1> 0.117 312.8
Si (mp-149) <1 1 1> <0 0 1> 0.118 312.8
BN (mp-984) <1 0 0> <1 1 1> 0.130 137.0
TiO2 (mp-2657) <1 0 1> <1 0 0> 0.132 179.5
MgAl2O4 (mp-3536) <1 1 1> <1 0 -1> 0.132 232.5
YVO4 (mp-19133) <0 0 1> <1 0 0> 0.137 209.5
Cu (mp-30) <1 0 0> <1 0 0> 0.138 209.5
CdSe (mp-2691) <1 1 1> <0 0 1> 0.140 134.1
LiF (mp-1138) <1 1 0> <1 0 0> 0.147 119.7
GdScO3 (mp-5690) <1 0 0> <1 0 1> 0.149 136.9
Al (mp-134) <1 1 1> <1 0 -1> 0.155 199.3
GaSb (mp-1156) <1 1 1> <0 0 1> 0.157 134.1
Al (mp-134) <1 0 0> <0 0 1> 0.161 178.8
KCl (mp-23193) <1 0 0> <1 0 -1> 0.162 166.1
WSe2 (mp-1821) <1 1 1> <0 0 1> 0.171 89.4
BaTiO3 (mp-5986) <1 0 1> <1 0 -1> 0.173 232.5
MgO (mp-1265) <1 0 0> <1 0 0> 0.182 239.4
PbSe (mp-2201) <1 1 1> <0 0 1> 0.183 134.1
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.193 178.8
CdWO4 (mp-19387) <1 0 0> <1 1 0> 0.195 122.4
C (mp-48) <1 1 0> <0 0 1> 0.198 134.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
157 62 30 0 9 0
62 270 72 0 1 0
30 72 205 0 21 0
0 0 0 57 0 1
9 1 21 0 15 0
0 0 0 1 0 50
Compliance Tensor Sij (10-12Pa-1)
7.3 -1.7 0 0 -4.5 0
-1.7 4.5 -1.6 0 3.1 0
0 -1.6 6.4 0 -9.1 0
0 0 0 17.5 0 -0.5
-4.5 3.1 -9.1 0 84.6 0
0 0 0 -0.5 0 20.1
Shear Modulus GV
56 GPa
Bulk Modulus KV
107 GPa
Shear Modulus GR
33 GPa
Bulk Modulus KR
87 GPa
Shear Modulus GVRH
44 GPa
Bulk Modulus KVRH
97 GPa
Elastic Anisotropy
3.61
Poisson's Ratio
0.30

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA+U
Energy Cutoff
520 eV
# of K-points
108
U Values
Mo: 4.38 eV
Pseudopotentials
VASP PAW: Mg_pv Mo_pv O
Final Energy/Atom
-6.5965 eV
Corrected Energy
-112.0927 eV
-112.0927 eV = -92.3504 eV (uncorrected energy) - 14.1240 eV (MP Advanced Correction) - 5.6183 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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User remarks:
  • ion_substituition

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)