material

MnAlCo2

ID:

mp-3623

DOI:

10.17188/1207150


Tags: Aluminium cobalt manganese (1/2/1)

Material Details

Final Magnetic Moment
4.020 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
-0.355 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
7.16 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]
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.000 32.5
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.000 46.0
TiO2 (mp-390) <0 0 1> <1 0 0> 0.007 130.0
NaCl (mp-22862) <1 0 0> <1 0 0> 0.008 32.5
NaCl (mp-22862) <1 1 0> <1 1 0> 0.009 46.0
NaCl (mp-22862) <1 1 1> <1 1 1> 0.009 56.3
MgO (mp-1265) <1 0 0> <1 0 0> 0.009 162.5
BN (mp-984) <0 0 1> <1 1 1> 0.011 168.9
Al (mp-134) <1 0 0> <1 0 0> 0.012 32.5
Al (mp-134) <1 1 0> <1 1 0> 0.013 46.0
Fe3O4 (mp-19306) <1 0 0> <1 0 0> 0.013 292.5
YVO4 (mp-19133) <0 0 1> <1 0 0> 0.018 260.0
TePb (mp-19717) <1 1 0> <1 1 0> 0.021 183.8
TePb (mp-19717) <1 1 1> <1 1 1> 0.022 225.2
SiC (mp-7631) <0 0 1> <1 1 1> 0.025 225.2
Cu (mp-30) <1 0 0> <1 0 0> 0.028 65.0
SiC (mp-11714) <0 0 1> <1 1 1> 0.030 225.2
KCl (mp-23193) <1 0 0> <1 0 0> 0.035 162.5
AlN (mp-661) <1 0 1> <1 0 0> 0.039 195.0
TiO2 (mp-2657) <1 1 1> <1 1 0> 0.042 321.7
C (mp-48) <1 0 1> <1 0 0> 0.045 260.0
Al (mp-134) <1 1 1> <1 0 0> 0.054 227.5
WS2 (mp-224) <0 0 1> <1 1 1> 0.056 168.9
MoS2 (mp-1434) <0 0 1> <1 1 1> 0.057 168.9
CdWO4 (mp-19387) <0 1 1> <1 1 0> 0.066 321.7
Ni (mp-23) <1 1 0> <1 1 0> 0.081 137.9
LaAlO3 (mp-2920) <1 0 1> <1 1 1> 0.082 225.2
WSe2 (mp-1821) <1 1 0> <1 0 0> 0.087 260.0
Bi2Te3 (mp-34202) <0 0 1> <1 1 1> 0.089 225.2
DyScO3 (mp-31120) <1 0 0> <1 1 0> 0.093 46.0
MgF2 (mp-1249) <1 1 0> <1 1 0> 0.096 183.8
TbScO3 (mp-31119) <1 0 0> <1 1 0> 0.104 46.0
KTaO3 (mp-3614) <1 1 1> <1 0 0> 0.105 227.5
CdS (mp-672) <1 1 1> <1 0 0> 0.113 260.0
AlN (mp-661) <1 0 0> <1 1 1> 0.114 281.5
YAlO3 (mp-3792) <0 1 1> <1 1 1> 0.119 337.7
Ga2O3 (mp-886) <1 1 0> <1 0 0> 0.125 292.5
ZnO (mp-2133) <0 0 1> <1 0 0> 0.125 227.5
ZnO (mp-2133) <1 0 1> <1 1 1> 0.126 337.7
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.130 65.0
Mg (mp-153) <0 0 1> <1 1 1> 0.133 168.9
C (mp-48) <0 0 1> <1 1 0> 0.151 183.8
PbS (mp-21276) <1 0 0> <1 0 0> 0.156 292.5
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.158 32.5
Mg (mp-153) <1 0 1> <1 1 0> 0.162 321.7
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.163 32.5
LaAlO3 (mp-2920) <0 0 1> <1 1 1> 0.163 225.2
CdTe (mp-406) <1 1 0> <1 1 0> 0.169 183.8
GdScO3 (mp-5690) <1 0 0> <1 1 0> 0.174 46.0
CdTe (mp-406) <1 1 1> <1 1 1> 0.174 225.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
272 152 152 0 0 0
152 272 152 0 0 0
152 152 272 0 0 0
0 0 0 150 0 0
0 0 0 0 150 0
0 0 0 0 0 150
Compliance Tensor Sij (10-12Pa-1)
6.1 -2.2 -2.2 0 0 0
-2.2 6.1 -2.2 0 0 0
-2.2 -2.2 6.1 0 0 0
0 0 0 6.7 0 0
0 0 0 0 6.7 0
0 0 0 0 0 6.7
Shear Modulus GV
114 GPa
Bulk Modulus KV
192 GPa
Shear Modulus GR
94 GPa
Bulk Modulus KR
192 GPa
Shear Modulus GVRH
104 GPa
Bulk Modulus KVRH
192 GPa
Elastic Anisotropy
1.07
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 Mn_pv Co
Final Energy/Atom
-7.1369 eV
Corrected Energy
-28.5476 eV
-28.5476 eV = -28.5476 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 57618
  • 606611
  • 606614

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)