material

Al2FeCo

ID:

mp-862691

DOI:

10.17188/1309532


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
Non-magnetic
Formation Energy / Atom
-0.461 eV

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

Energy Above Hull / Atom
0.007 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
5.98 g/cm3

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

Decomposes To
AlFe + AlCo
Band Gap
0.134 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
We have not yet calculated a detailed bandstructure for this material
  • 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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
KCl (mp-23193) <1 0 0> <1 0 0> 0.001 163.8
Ni (mp-23) <1 1 0> <1 1 0> 0.002 139.0
Cu (mp-30) <1 0 0> <1 0 0> 0.003 65.5
YVO4 (mp-19133) <0 0 1> <1 0 0> 0.008 262.1
LaAlO3 (mp-2920) <1 0 1> <1 1 1> 0.010 227.0
Al (mp-134) <1 0 0> <1 0 0> 0.013 32.8
AlN (mp-661) <1 0 1> <1 0 0> 0.014 196.6
Al (mp-134) <1 1 0> <1 1 0> 0.014 46.3
MgO (mp-1265) <1 0 0> <1 0 0> 0.016 163.8
BN (mp-984) <0 0 1> <1 1 1> 0.017 170.2
TiO2 (mp-390) <0 0 1> <1 0 0> 0.020 131.0
LaAlO3 (mp-2920) <0 0 1> <1 1 1> 0.026 227.0
CdTe (mp-406) <1 1 0> <1 1 0> 0.030 185.3
CdTe (mp-406) <1 1 1> <1 1 1> 0.030 227.0
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.033 32.8
ZnSe (mp-1190) <1 1 0> <1 1 0> 0.035 46.3
ZnSe (mp-1190) <1 1 1> <1 1 1> 0.035 56.7
CdWO4 (mp-19387) <0 1 1> <1 1 0> 0.043 324.3
InSb (mp-20012) <1 1 0> <1 1 0> 0.043 185.3
MoSe2 (mp-1634) <0 0 1> <1 0 0> 0.043 229.3
WSe2 (mp-1821) <0 0 1> <1 0 0> 0.044 229.3
InSb (mp-20012) <1 1 1> <1 1 1> 0.044 227.0
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.051 32.8
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.054 46.3
AlN (mp-661) <0 0 1> <1 1 1> 0.058 227.0
MgF2 (mp-1249) <1 1 0> <1 1 0> 0.065 185.3
GaAs (mp-2534) <1 0 0> <1 0 0> 0.066 32.8
GaAs (mp-2534) <1 1 0> <1 1 0> 0.070 46.3
GaAs (mp-2534) <1 1 1> <1 1 1> 0.072 56.7
LiF (mp-1138) <1 1 1> <1 0 0> 0.080 229.3
NaCl (mp-22862) <1 0 0> <1 0 0> 0.096 32.8
NaCl (mp-22862) <1 1 0> <1 1 0> 0.102 46.3
NaCl (mp-22862) <1 1 1> <1 1 1> 0.104 56.7
Fe3O4 (mp-19306) <1 0 0> <1 0 0> 0.114 294.8
C (mp-48) <1 0 1> <1 0 0> 0.114 262.1
AlN (mp-661) <1 0 0> <1 1 1> 0.116 283.7
TePb (mp-19717) <1 1 0> <1 1 0> 0.137 185.3
CdS (mp-672) <1 1 1> <1 0 0> 0.139 262.1
GdScO3 (mp-5690) <1 0 0> <1 1 0> 0.140 46.3
TePb (mp-19717) <1 1 1> <1 1 1> 0.140 227.0
TiO2 (mp-2657) <1 1 1> <1 1 0> 0.144 324.3
Ge (mp-32) <1 0 0> <1 0 0> 0.146 32.8
WSe2 (mp-1821) <1 1 0> <1 0 0> 0.151 262.1
Ge (mp-32) <1 1 0> <1 1 0> 0.154 46.3
TbScO3 (mp-31119) <1 0 0> <1 1 0> 0.156 46.3
Ge (mp-32) <1 1 1> <1 1 1> 0.157 56.7
MgO (mp-1265) <1 1 0> <1 1 0> 0.158 278.0
C (mp-48) <0 0 1> <1 1 0> 0.161 185.3
SiC (mp-11714) <0 0 1> <1 1 0> 0.165 231.7
SiC (mp-7631) <0 0 1> <1 1 0> 0.168 231.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
300 122 122 0 0 0
122 300 122 0 0 0
122 122 300 0 0 0
0 0 0 139 0 0
0 0 0 0 139 0
0 0 0 0 0 139
Compliance Tensor Sij (10-12Pa-1)
4.3 -1.3 -1.3 0 0 0
-1.3 4.3 -1.3 0 0 0
-1.3 -1.3 4.3 0 0 0
0 0 0 7.2 0 0
0 0 0 0 7.2 0
0 0 0 0 0 7.2
Shear Modulus GV
119 GPa
Bulk Modulus KV
181 GPa
Shear Modulus GR
114 GPa
Bulk Modulus KR
181 GPa
Shear Modulus GVRH
117 GPa
Bulk Modulus KVRH
181 GPa
Elastic Anisotropy
0.24
Poisson's Ratio
0.23

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
28
U Values
--
Pseudopotentials
VASP PAW: Al Fe_pv Co
Final Energy/Atom
-6.2275 eV
Corrected Energy
-24.9100 eV
-24.9100 eV = -24.9100 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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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)