material

Mn2AlCo

ID:

mp-13079

DOI:

10.17188/1189372


Tags: Manganese cobalt aluminium (2/1/1)

Material Details

Final Magnetic Moment
2.001 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
-0.271 eV

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

Energy Above Hull / Atom
0.031 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
6.87 g/cm3

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

Decomposes To
AlCo + Mn
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
F43m [216]
Hall
F 4 2 3
Point Group
43m
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]
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.000 33.0
ZnSe (mp-1190) <1 1 0> <1 1 0> 0.000 46.6
ZnSe (mp-1190) <1 1 1> <1 1 1> 0.000 57.1
CdTe (mp-406) <1 1 0> <1 1 0> 0.000 186.5
CdTe (mp-406) <1 1 1> <1 1 1> 0.000 228.5
InSb (mp-20012) <1 1 0> <1 1 0> 0.000 186.5
InSb (mp-20012) <1 1 1> <1 1 1> 0.000 228.5
AlN (mp-661) <0 0 1> <1 1 1> 0.003 228.5
GaAs (mp-2534) <1 0 0> <1 0 0> 0.005 33.0
GaAs (mp-2534) <1 1 0> <1 1 0> 0.006 46.6
GaAs (mp-2534) <1 1 1> <1 1 1> 0.006 57.1
Ni (mp-23) <1 1 0> <1 1 0> 0.017 139.9
LiF (mp-1138) <1 1 1> <1 0 0> 0.026 230.8
LaAlO3 (mp-2920) <1 0 1> <1 1 1> 0.031 228.5
WSe2 (mp-1821) <0 0 1> <1 0 0> 0.031 230.8
MoSe2 (mp-1634) <0 0 1> <1 0 0> 0.032 230.8
Ge (mp-32) <1 0 0> <1 0 0> 0.034 33.0
Ge (mp-32) <1 1 0> <1 1 0> 0.038 46.6
KCl (mp-23193) <1 0 0> <1 0 0> 0.039 164.9
Ge (mp-32) <1 1 1> <1 1 1> 0.039 57.1
MgO (mp-1265) <1 1 0> <1 1 0> 0.039 279.8
C (mp-48) <0 0 1> <1 1 1> 0.045 228.5
Cu (mp-30) <1 0 0> <1 0 0> 0.047 65.9
Te2Mo (mp-602) <0 0 1> <1 1 1> 0.051 228.5
AlN (mp-661) <1 0 1> <1 0 0> 0.052 197.8
TeO2 (mp-2125) <1 0 1> <1 0 0> 0.059 230.8
YVO4 (mp-19133) <0 0 1> <1 0 0> 0.061 263.8
DyScO3 (mp-31120) <0 0 1> <1 1 0> 0.072 93.3
Al (mp-134) <1 0 0> <1 0 0> 0.073 33.0
MgO (mp-1265) <1 0 0> <1 0 0> 0.079 164.9
Al (mp-134) <1 1 0> <1 1 0> 0.082 46.6
LiF (mp-1138) <1 0 0> <1 0 0> 0.085 33.0
TiO2 (mp-390) <0 0 1> <1 0 0> 0.087 131.9
CdWO4 (mp-19387) <0 1 1> <1 1 0> 0.093 326.4
TeO2 (mp-2125) <1 0 0> <1 1 0> 0.095 139.9
LiF (mp-1138) <1 1 0> <1 1 0> 0.095 46.6
MgAl2O4 (mp-3536) <1 0 0> <1 0 0> 0.100 65.9
SiO2 (mp-6930) <1 0 1> <1 1 0> 0.111 139.9
DyScO3 (mp-31120) <1 0 1> <1 0 0> 0.111 164.9
MgAl2O4 (mp-3536) <1 1 0> <1 1 0> 0.111 93.3
MoSe2 (mp-1634) <1 1 0> <1 0 0> 0.112 263.8
MgF2 (mp-1249) <1 1 0> <1 1 0> 0.112 186.5
SiC (mp-7631) <0 0 1> <1 1 0> 0.126 233.2
SiC (mp-11714) <0 0 1> <1 1 0> 0.128 233.2
GdScO3 (mp-5690) <1 0 0> <1 1 0> 0.137 46.6
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.138 33.0
BaTiO3 (mp-5986) <1 1 1> <1 0 0> 0.154 230.8
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.155 46.6
AlN (mp-661) <1 0 0> <1 1 1> 0.182 285.6
TiO2 (mp-390) <1 0 0> <1 0 0> 0.184 329.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
246 115 115 0 0 0
115 246 115 0 0 0
115 115 246 0 0 0
0 0 0 142 0 0
0 0 0 0 142 0
0 0 0 0 0 142
Compliance Tensor Sij (10-12Pa-1)
5.8 -1.8 -1.8 0 0 0
-1.8 5.8 -1.8 0 0 0
-1.8 -1.8 5.8 0 0 0
0 0 0 7.1 0 0
0 0 0 0 7.1 0
0 0 0 0 0 7.1
Shear Modulus GV
111 GPa
Bulk Modulus KV
159 GPa
Shear Modulus GR
97 GPa
Bulk Modulus KR
159 GPa
Shear Modulus GVRH
104 GPa
Bulk Modulus KVRH
159 GPa
Elastic Anisotropy
0.75
Poisson's Ratio
0.23

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 Co
Final Energy/Atom
-7.5648 eV
Corrected Energy
-30.2593 eV
-30.2593 eV = -30.2593 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 160703

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)