material

MgV2O5

ID:

mvc-11960

DOI:

10.17188/1318373


Material Details

Final Magnetic Moment
4.000 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
-2.572 eV

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

Energy Above Hull / Atom
0.102 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
3.51 g/cm3

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

Decomposes To
MgVO3 + VO2
Band Gap
2.185 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
Pmnm [59]
Hall
-P 2c 2a
Point Group
mmm
Crystal System
orthorhombic
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]
CeO2 (mp-20194) <1 0 0> <0 0 1> -0.542 269.0
Si (mp-149) <1 0 0> <0 0 1> -0.542 269.0
Mg (mp-153) <1 1 1> <0 0 1> -0.447 151.3
Fe2O3 (mp-24972) <1 0 0> <0 0 1> -0.413 285.9
LiAlO2 (mp-3427) <1 0 1> <0 0 1> -0.378 302.7
WS2 (mp-224) <1 1 1> <0 0 1> -0.293 235.4
Mg (mp-153) <1 0 1> <0 0 1> -0.287 151.3
TeO2 (mp-2125) <1 0 1> <0 0 1> -0.275 235.4
GaTe (mp-542812) <1 0 -1> <0 0 1> -0.269 151.3
MoSe2 (mp-1634) <1 1 1> <0 0 1> -0.250 269.0
GaN (mp-804) <1 1 1> <0 0 1> -0.236 151.3
SrTiO3 (mp-4651) <0 0 1> <0 0 1> -0.234 185.0
GaTe (mp-542812) <0 0 1> <0 0 1> -0.191 151.3
SiC (mp-7631) <1 0 0> <0 0 1> -0.188 235.4
WS2 (mp-224) <1 0 1> <0 0 1> -0.184 319.5
GaN (mp-804) <1 0 1> <0 0 1> -0.100 151.3
NdGaO3 (mp-3196) <0 0 1> <0 0 1> -0.093 185.0
GaN (mp-804) <0 0 1> <0 0 1> -0.065 134.5
MoSe2 (mp-1634) <1 0 0> <0 1 1> -0.065 259.3
MgO (mp-1265) <1 1 1> <0 0 1> -0.058 252.2
C (mp-48) <1 0 1> <0 0 1> -0.054 285.9
KP(HO2)2 (mp-23959) <0 0 1> <0 0 1> -0.032 151.3
LiGaO2 (mp-5854) <1 0 0> <0 0 1> -0.025 252.2
PbS (mp-21276) <1 0 0> <0 0 1> -0.009 252.2
MgF2 (mp-1249) <1 1 0> <0 0 1> -0.003 185.0
GaSe (mp-1943) <0 0 1> <0 1 0> -0.002 278.6
Bi2Se3 (mp-541837) <1 0 0> <0 0 1> 0.002 252.2
CdS (mp-672) <1 0 0> <0 1 1> 0.003 86.4
SiC (mp-7631) <0 0 1> <0 1 1> 0.003 216.1
SiC (mp-11714) <0 0 1> <0 1 1> 0.005 216.1
YVO4 (mp-19133) <1 0 1> <0 1 0> 0.005 278.6
MgF2 (mp-1249) <1 0 1> <0 0 1> 0.009 235.4
ZnO (mp-2133) <0 0 1> <0 0 1> 0.011 185.0
SiO2 (mp-6930) <1 1 1> <0 0 1> 0.011 319.5
AlN (mp-661) <1 0 1> <1 0 1> 0.012 177.9
PbS (mp-21276) <1 1 1> <0 0 1> 0.012 252.2
Cu (mp-30) <1 0 0> <0 0 1> 0.017 285.9
C (mp-48) <0 0 1> <0 0 1> 0.021 84.1
LiGaO2 (mp-5854) <0 1 1> <0 0 1> 0.022 302.7
LiGaO2 (mp-5854) <1 1 0> <0 0 1> 0.024 336.3
Ge (mp-32) <1 0 0> <0 1 0> 0.026 199.0
InP (mp-20351) <1 1 0> <0 0 1> 0.026 50.4
WS2 (mp-224) <0 0 1> <0 0 1> 0.026 134.5
ZnO (mp-2133) <1 0 1> <1 1 0> 0.026 138.8
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.027 134.5
CdWO4 (mp-19387) <1 0 1> <1 0 1> 0.030 177.9
BaTiO3 (mp-5986) <0 0 1> <1 1 1> 0.032 142.8
LaAlO3 (mp-2920) <1 0 0> <0 1 1> 0.032 216.1
LiF (mp-1138) <1 0 0> <0 1 0> 0.033 199.0
GaAs (mp-2534) <1 0 0> <0 1 0> 0.035 199.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
129 42 40 0 0 0
42 177 85 0 0 0
40 85 128 0 0 0
0 0 0 -3 0 0
0 0 0 0 -48 0
0 0 0 0 0 18
Compliance Tensor Sij (10-12Pa-1)
8.7 -1.1 -2 0 0 0
-1.1 8.4 -5.3 0 0 0
-2 -5.3 12 0 0 0
0 0 0 -367 0 0
0 0 0 0 -21 0
0 0 0 0 0 56.9
Shear Modulus GV
11 GPa
Bulk Modulus KV
85 GPa
Shear Modulus GR
-18 GPa
Bulk Modulus KR
81 GPa
Shear Modulus GVRH
-3 GPa
Bulk Modulus KVRH
83 GPa
Elastic Anisotropy
-8.12
Poisson's Ratio
0.52

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA+U
Energy Cutoff
520 eV
# of K-points
36
U Values
V: 3.25 eV
Pseudopotentials
VASP PAW: Mg_pv V_pv O
Final Energy/Atom
-7.2663 eV
Corrected Energy
-130.0124 eV
-130.0124 eV = -116.2615 eV (uncorrected energy) - 7.0229 eV (MP Anion Correction) - 6.7280 eV (MP Advanced 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)