material

MnAlFe2

ID:

mp-31185

DOI:

10.17188/1205490


Tags: Aluminum iron manganese (1/2/1)

Material Details

Final Magnetic Moment
2.010 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
-0.186 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
7.02 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]
SiC (mp-11714) <0 0 1> <1 1 1> 0.002 223.5
SiC (mp-7631) <0 0 1> <1 1 1> 0.004 223.5
TePb (mp-19717) <1 1 0> <1 1 0> 0.005 182.5
TePb (mp-19717) <1 1 1> <1 1 1> 0.006 223.5
Bi2Te3 (mp-34202) <0 0 1> <1 1 1> 0.006 223.5
Fe3O4 (mp-19306) <1 0 0> <1 0 0> 0.009 290.3
NaCl (mp-22862) <1 0 0> <1 0 0> 0.015 32.3
NaCl (mp-22862) <1 1 0> <1 1 0> 0.016 45.6
NaCl (mp-22862) <1 1 1> <1 1 1> 0.017 55.9
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.030 64.5
C (mp-48) <0 0 1> <1 0 0> 0.031 258.1
Al (mp-134) <1 1 1> <1 0 0> 0.031 225.8
KTaO3 (mp-3614) <1 1 1> <1 0 0> 0.036 225.8
PbS (mp-21276) <1 0 0> <1 0 0> 0.037 290.3
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.038 32.3
ZnO (mp-2133) <0 0 1> <1 0 0> 0.043 225.8
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.043 32.3
TiO2 (mp-2657) <1 1 1> <1 1 0> 0.045 319.3
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.048 45.6
BN (mp-984) <1 0 1> <1 1 0> 0.049 182.5
Ni (mp-23) <1 0 0> <1 0 0> 0.051 161.3
C (mp-48) <1 0 1> <1 0 0> 0.072 258.1
C (mp-66) <1 0 0> <1 0 0> 0.074 64.5
CdS (mp-672) <1 0 0> <1 1 0> 0.082 319.3
TiO2 (mp-390) <0 0 1> <1 0 0> 0.087 129.0
ZnO (mp-2133) <1 1 0> <1 1 0> 0.091 91.2
MgO (mp-1265) <1 0 0> <1 0 0> 0.096 161.3
Al (mp-134) <1 0 0> <1 0 0> 0.104 32.3
NdGaO3 (mp-3196) <1 0 1> <1 0 0> 0.105 161.3
Au (mp-81) <1 1 0> <1 1 0> 0.106 273.7
Al (mp-134) <1 1 0> <1 1 0> 0.114 45.6
YVO4 (mp-19133) <0 0 1> <1 0 0> 0.121 258.1
DyScO3 (mp-31120) <1 0 0> <1 1 0> 0.130 45.6
YAlO3 (mp-3792) <0 1 1> <1 1 1> 0.133 335.2
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.141 290.3
Cu (mp-30) <1 0 0> <1 0 0> 0.147 64.5
ZnO (mp-2133) <1 0 1> <1 1 1> 0.155 335.2
LiNbO3 (mp-3731) <0 0 1> <1 1 1> 0.159 167.6
AlN (mp-661) <1 0 1> <1 0 0> 0.163 193.5
KCl (mp-23193) <1 0 0> <1 0 0> 0.163 161.3
BaTiO3 (mp-5986) <1 1 0> <1 0 0> 0.163 96.8
ZnO (mp-2133) <1 1 1> <1 1 0> 0.164 319.3
BaTiO3 (mp-5986) <1 0 0> <1 1 0> 0.167 136.9
WSe2 (mp-1821) <1 1 0> <1 0 0> 0.185 258.1
TbScO3 (mp-31119) <1 1 0> <1 0 0> 0.188 64.5
TeO2 (mp-2125) <0 0 1> <1 0 0> 0.195 32.3
TbScO3 (mp-31119) <1 0 0> <1 1 0> 0.198 45.6
CdWO4 (mp-19387) <0 1 1> <1 1 0> 0.198 319.3
CdS (mp-672) <1 1 1> <1 0 0> 0.215 258.1
Ga2O3 (mp-886) <1 1 0> <1 0 0> 0.223 290.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
301 144 144 0 0 0
144 301 144 0 0 0
144 144 301 0 0 0
0 0 0 163 0 0
0 0 0 0 163 0
0 0 0 0 0 163
Compliance Tensor Sij (10-12Pa-1)
4.8 -1.6 -1.6 0 0 0
-1.6 4.8 -1.6 0 0 0
-1.6 -1.6 4.8 0 0 0
0 0 0 6.1 0 0
0 0 0 0 6.1 0
0 0 0 0 0 6.1
Shear Modulus GV
129 GPa
Bulk Modulus KV
196 GPa
Shear Modulus GR
114 GPa
Bulk Modulus KR
196 GPa
Shear Modulus GVRH
122 GPa
Bulk Modulus KVRH
196 GPa
Elastic Anisotropy
0.66
Poisson's Ratio
0.24

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
60
U Values
--
Pseudopotentials
VASP PAW: Al Mn_pv Fe_pv
Final Energy/Atom
-7.6437 eV
Corrected Energy
-30.5748 eV
-30.5748 eV = -30.5748 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 57806

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)