material

Mn2AlV

ID:

mp-10895

DOI:

10.17188/1187436


Tags: Manganese vanadium aluminium (2/1/1) Aluminium manganese vanadium (1/2/1)

Material Details

Final Magnetic Moment
1.998 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
-0.314 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
6.34 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
Fm3m [225]
Hall
-F 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]
Te2Mo (mp-602) <0 0 1> <1 1 1> 0.003 175.8
InAs (mp-20305) <1 0 0> <1 0 0> 0.012 304.5
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 0.014 135.3
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.019 304.5
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 0.025 304.5
Si (mp-149) <1 0 0> <1 0 0> 0.025 270.7
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.027 270.7
GdScO3 (mp-5690) <1 0 1> <1 0 0> 0.027 169.2
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.030 270.7
LiAlO2 (mp-3427) <1 1 1> <1 0 0> 0.031 270.7
Mg (mp-153) <1 1 1> <1 0 0> 0.040 270.7
C (mp-66) <1 1 0> <1 1 0> 0.042 143.6
GdScO3 (mp-5690) <0 0 1> <1 1 0> 0.046 95.7
GaP (mp-2490) <1 0 0> <1 0 0> 0.052 270.7
SiC (mp-8062) <1 1 1> <1 1 1> 0.055 234.4
WS2 (mp-224) <1 1 0> <1 1 1> 0.066 234.4
SiC (mp-7631) <0 0 1> <1 1 1> 0.074 58.6
GaN (mp-804) <1 0 0> <1 1 0> 0.081 335.0
LaAlO3 (mp-2920) <0 0 1> <1 1 1> 0.081 175.8
SiC (mp-11714) <0 0 1> <1 1 1> 0.083 58.6
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.088 135.3
TbScO3 (mp-31119) <1 0 1> <1 0 0> 0.092 169.2
Ga2O3 (mp-886) <1 0 -1> <1 0 0> 0.097 304.5
Ga2O3 (mp-886) <1 0 0> <1 1 0> 0.105 143.6
Mg (mp-153) <0 0 1> <1 1 1> 0.106 234.4
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.108 270.7
WS2 (mp-224) <1 1 1> <1 1 1> 0.110 234.4
TbScO3 (mp-31119) <0 0 1> <1 1 0> 0.114 95.7
GaTe (mp-542812) <1 0 -1> <1 0 0> 0.131 304.5
BN (mp-984) <0 0 1> <1 1 0> 0.132 191.4
AlN (mp-661) <0 0 1> <1 1 1> 0.135 58.6
MgAl2O4 (mp-3536) <1 0 0> <1 0 0> 0.145 67.7
MoSe2 (mp-1634) <1 1 0> <1 0 0> 0.147 270.7
MgAl2O4 (mp-3536) <1 1 0> <1 1 0> 0.154 95.7
CdSe (mp-2691) <1 0 0> <1 0 0> 0.156 304.5
Ag (mp-124) <1 1 1> <1 0 0> 0.158 236.9
CsI (mp-614603) <1 0 0> <1 0 0> 0.159 304.5
LiF (mp-1138) <1 0 0> <1 0 0> 0.166 33.8
LiF (mp-1138) <1 1 0> <1 1 0> 0.176 47.9
DyScO3 (mp-31120) <1 0 1> <1 0 0> 0.183 169.2
LiGaO2 (mp-5854) <0 1 0> <1 1 1> 0.189 293.0
LiAlO2 (mp-3427) <1 0 0> <1 1 0> 0.200 335.0
GaSe (mp-1943) <0 0 1> <1 1 0> 0.204 191.4
GaSb (mp-1156) <1 0 0> <1 0 0> 0.205 304.5
TeO2 (mp-2125) <1 0 0> <1 1 0> 0.229 143.6
TeO2 (mp-2125) <1 0 1> <1 0 0> 0.245 236.9
Mg (mp-153) <1 0 0> <1 1 0> 0.255 287.1
DyScO3 (mp-31120) <0 0 1> <1 1 0> 0.257 95.7
C (mp-66) <1 0 0> <1 0 0> 0.263 169.2
C (mp-48) <1 1 1> <1 1 1> 0.270 234.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
277 138 138 0 0 0
138 277 138 0 0 0
138 138 277 0 0 0
0 0 0 123 0 0
0 0 0 0 123 0
0 0 0 0 0 123
Compliance Tensor Sij (10-12Pa-1)
5.4 -1.8 -1.8 0 0 0
-1.8 5.4 -1.8 0 0 0
-1.8 -1.8 5.4 0 0 0
0 0 0 8.1 0 0
0 0 0 0 8.1 0
0 0 0 0 0 8.1
Shear Modulus GV
102 GPa
Bulk Modulus KV
185 GPa
Shear Modulus GR
94 GPa
Bulk Modulus KR
185 GPa
Shear Modulus GVRH
98 GPa
Bulk Modulus KVRH
185 GPa
Elastic Anisotropy
0.41
Poisson's Ratio
0.27

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
60
U Values
--
Pseudopotentials
VASP PAW: Al V_pv Mn_pv
Final Energy/Atom
-8.0999 eV
Corrected Energy
-32.3998 eV
-32.3998 eV = -32.3998 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 57994
  • 181805

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)