material

MnV

ID:

mp-316

DOI:

10.17188/1205777


Tags: Manganese vanadium (1/1)

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
Unknown
Formation Energy / Atom
-0.288 eV

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

Energy Above Hull / Atom
0.000 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
7.41 g/cm3

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

Decomposes To
Stable
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
Pm3m [221]
Hall
-P 4 2 3
Point Group
m3m
Crystal System
cubic

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%)

X-Ray Absorption Spectra

FEFF XANES

Select an element to display a spectrum averaged over all sites of that element in the structure.

Apply Gaussian smoothing:

0 eV
3 eV
FWHM: 0 eV

Download spectra for every symmetrically equivalent absorption site in the structure.

Download FEFF Input parameters.

Warning: These results are intended to be semi-quantitative in that corrections, such as edge shifts and Debye-Waller damping, have not been included.

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
GaAs (mp-2534) <1 1 1> <1 1 1> 0.001 57.2
GaAs (mp-2534) <1 1 0> <1 1 0> 0.001 46.7
GaAs (mp-2534) <1 0 0> <1 0 0> 0.001 33.0
GaP (mp-2490) <1 1 0> <1 1 0> 0.001 128.5
InSb (mp-20012) <1 1 1> <1 1 1> 0.001 228.9
ZnSe (mp-1190) <1 1 1> <1 1 1> 0.004 57.2
ZnSe (mp-1190) <1 1 0> <1 1 0> 0.004 46.7
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.004 33.0
CdTe (mp-406) <1 1 1> <1 1 1> 0.006 228.9
CaF2 (mp-2741) <1 1 0> <1 1 0> 0.022 128.5
SiC (mp-8062) <1 1 1> <1 1 1> 0.023 100.1
Ge (mp-32) <1 1 1> <1 1 1> 0.027 57.2
Ge (mp-32) <1 1 0> <1 1 0> 0.028 46.7
Ge (mp-32) <1 0 0> <1 0 0> 0.030 33.0
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.032 148.7
Si (mp-149) <1 0 0> <1 0 0> 0.038 148.7
BaF2 (mp-1029) <1 1 0> <1 1 0> 0.040 221.9
NdGaO3 (mp-3196) <0 1 0> <1 1 0> 0.046 128.5
Ni (mp-23) <1 1 0> <1 1 0> 0.047 35.0
CdS (mp-672) <1 0 1> <1 1 0> 0.053 163.5
DyScO3 (mp-31120) <0 0 1> <1 1 0> 0.059 93.5
LaAlO3 (mp-2920) <1 0 1> <1 1 1> 0.064 228.9
TeO2 (mp-2125) <1 0 0> <1 1 0> 0.083 70.1
GaN (mp-804) <1 0 1> <1 0 0> 0.086 190.0
LiF (mp-1138) <1 1 0> <1 1 0> 0.091 23.4
LiF (mp-1138) <1 0 0> <1 0 0> 0.099 16.5
SiC (mp-11714) <1 1 1> <1 1 1> 0.101 329.1
KCl (mp-23193) <1 0 0> <1 0 0> 0.106 41.3
MgAl2O4 (mp-3536) <1 1 0> <1 1 0> 0.111 93.5
ZrO2 (mp-2858) <1 1 0> <1 0 0> 0.115 198.2
SiO2 (mp-6930) <1 1 1> <1 1 0> 0.119 105.1
MgAl2O4 (mp-3536) <1 0 0> <1 0 0> 0.120 66.1
Cu (mp-30) <1 0 0> <1 0 0> 0.122 66.1
SiO2 (mp-6930) <0 0 1> <1 0 0> 0.122 173.5
YAlO3 (mp-3792) <0 1 0> <1 0 0> 0.126 156.9
Mg (mp-153) <1 0 1> <1 0 0> 0.132 190.0
Mg (mp-153) <1 1 1> <1 0 0> 0.134 239.5
PbSe (mp-2201) <1 1 1> <1 1 1> 0.140 271.8
MoSe2 (mp-1634) <1 1 0> <1 0 0> 0.148 264.3
Ge(Bi3O5)4 (mp-23352) <1 1 1> <1 1 1> 0.154 186.0
Al (mp-134) <1 1 0> <1 1 0> 0.163 23.4
Si (mp-149) <1 1 0> <1 1 0> 0.163 128.5
LaAlO3 (mp-2920) <0 0 1> <1 1 1> 0.169 100.1
TeO2 (mp-2125) <1 1 0> <1 0 0> 0.171 99.1
Ge(Bi3O5)4 (mp-23352) <1 0 0> <1 0 0> 0.172 107.4
CeO2 (mp-20194) <1 1 0> <1 1 0> 0.176 128.5
KP(HO2)2 (mp-23959) <0 1 0> <1 1 1> 0.177 228.9
Al (mp-134) <1 0 0> <1 0 0> 0.177 16.5
TbScO3 (mp-31119) <0 0 1> <1 1 0> 0.184 93.5
SiC (mp-11714) <0 0 1> <1 1 1> 0.201 57.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
492 118 118 0 0 0
118 492 118 0 0 0
118 118 492 0 0 0
0 0 0 91 0 0
0 0 0 0 91 0
0 0 0 0 0 91
Compliance Tensor Sij (10-12Pa-1)
2.2 -0.4 -0.4 0 0 0
-0.4 2.2 -0.4 0 0 0
-0.4 -0.4 2.2 0 0 0
0 0 0 10.9 0 0
0 0 0 0 10.9 0
0 0 0 0 0 10.9
Shear Modulus GV
130 GPa
Bulk Modulus KV
243 GPa
Shear Modulus GR
115 GPa
Bulk Modulus KR
243 GPa
Shear Modulus GVRH
122 GPa
Bulk Modulus KVRH
243 GPa
Elastic Anisotropy
0.64
Poisson's Ratio
0.28

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
20
U Values
--
Pseudopotentials
VASP PAW: V_pv Mn_pv
Final Energy/Atom
-9.4065 eV
Corrected Energy
-18.8130 eV
-18.8130 eV = -18.8130 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 643868
  • 104998

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)