material

Mn3VO8

ID:

mp-771844

DOI:

10.17188/1300885


Material Details

Final Magnetic Moment
10.000 μB

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

Magnetic Ordering
Ferri
Formation Energy / Atom
-1.917 eV

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

Energy Above Hull / Atom
0.095 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
3.97 g/cm3

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

Decomposes To
MnO2 + MnV2O6
Band Gap
0.522 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
R3m [166]
Hall
-R 3 2"
Point Group
3m
Crystal System
trigonal

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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.000 268.4
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.000 268.4
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.002 208.8
BN (mp-984) <0 0 1> <0 0 1> 0.003 268.4
Ag (mp-124) <1 0 0> <0 0 1> 0.006 328.1
Ag (mp-124) <1 1 1> <0 0 1> 0.016 29.8
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.022 119.3
GaP (mp-2490) <1 1 1> <0 0 1> 0.022 208.8
SiC (mp-7631) <0 0 1> <0 0 1> 0.027 208.8
SiC (mp-11714) <0 0 1> <0 0 1> 0.031 208.8
Si (mp-149) <1 1 1> <0 0 1> 0.034 208.8
Au (mp-81) <1 0 0> <0 0 1> 0.038 328.1
CeO2 (mp-20194) <1 1 1> <0 0 1> 0.038 208.8
Cu (mp-30) <1 1 0> <1 1 0> 0.039 146.5
Cu (mp-30) <1 0 0> <0 0 1> 0.041 208.8
CaF2 (mp-2741) <1 1 1> <0 0 1> 0.056 208.8
Au (mp-81) <1 1 1> <0 0 1> 0.065 29.8
C (mp-66) <1 1 1> <0 0 1> 0.067 89.5
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.082 89.5
GaSe (mp-1943) <0 0 1> <0 0 1> 0.094 89.5
Cu (mp-30) <1 1 1> <0 0 1> 0.096 89.5
Mg (mp-153) <1 0 1> <1 0 0> 0.103 169.2
Mg (mp-153) <0 0 1> <0 0 1> 0.113 268.4
GaN (mp-804) <1 0 1> <1 0 0> 0.123 169.2
AlN (mp-661) <0 0 1> <0 0 1> 0.135 208.8
C (mp-48) <0 0 1> <0 0 1> 0.137 208.8
Ge(Bi3O5)4 (mp-23352) <1 1 0> <1 1 0> 0.175 146.5
BN (mp-984) <1 1 0> <0 0 1> 0.176 268.4
BaF2 (mp-1029) <1 1 1> <0 0 1> 0.182 208.8
Ga2O3 (mp-886) <1 0 0> <0 0 1> 0.183 238.6
GdScO3 (mp-5690) <1 0 1> <1 0 0> 0.188 169.2
KCl (mp-23193) <1 1 1> <0 0 1> 0.192 208.8
GdScO3 (mp-5690) <0 0 1> <1 0 0> 0.194 253.8
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.197 268.4
WS2 (mp-224) <0 0 1> <0 0 1> 0.198 268.4
LiF (mp-1138) <1 1 0> <0 0 1> 0.222 119.3
TiO2 (mp-2657) <1 1 0> <0 0 1> 0.226 268.4
InP (mp-20351) <1 1 0> <1 1 0> 0.229 146.5
ZnO (mp-2133) <0 0 1> <0 0 1> 0.260 119.3
LiGaO2 (mp-5854) <0 0 1> <0 0 1> 0.277 328.1
BaTiO3 (mp-5986) <1 0 0> <0 0 1> 0.281 268.4
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.285 89.5
Ge (mp-32) <1 1 0> <0 0 1> 0.287 238.6
TbScO3 (mp-31119) <1 0 1> <1 0 0> 0.297 169.2
TbScO3 (mp-31119) <0 0 1> <1 0 0> 0.298 253.8
Ge (mp-32) <1 0 0> <1 0 0> 0.302 169.2
GaN (mp-804) <0 0 1> <0 0 1> 0.337 119.3
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.356 89.5
GaAs (mp-2534) <1 1 0> <0 0 1> 0.378 238.6
GaAs (mp-2534) <1 0 0> <1 0 0> 0.380 169.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
255 65 4 1 0 0
65 255 4 -1 -0 0
4 4 10 0 -0 0
1 -1 0 3 0 -0
0 -0 -0 0 3 1
0 0 0 -0 1 95
Compliance Tensor Sij (10-12Pa-1)
4.2 -1.1 -1.4 -2.2 0 0
-1.1 4.2 -1.4 2.2 0 0
-1.4 -1.4 101.2 0 0 0
-2.2 2.2 0 363.8 0 0
0 0 0 0 363.8 -4.4
0 0 0 0 -4.4 10.6
Shear Modulus GV
50 GPa
Bulk Modulus KV
74 GPa
Shear Modulus GR
6 GPa
Bulk Modulus KR
10 GPa
Shear Modulus GVRH
28 GPa
Bulk Modulus KVRH
42 GPa
Elastic Anisotropy
45.91
Poisson's Ratio
0.23

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA+U
Energy Cutoff
520 eV
# of K-points
72
U Values
Mn: 3.9 eV
V: 3.25 eV
Pseudopotentials
VASP PAW: Mn_pv V_pv O
Final Energy/Atom
-7.2248 eV
Corrected Energy
-99.0404 eV
-99.0404 eV = -86.6975 eV (uncorrected energy) - 6.7246 eV (MP Advanced Correction) - 5.6183 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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User remarks:
  • supplementary compounds from MIT matgen database

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)