material

AlFeCo2

ID:

mp-10884

DOI:

10.17188/1187425


Tags: High pressure experimental phase Aluminium cobalt iron (1/2/1)

Material Details

Final Magnetic Moment
4.974 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
-0.355 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
7.18 g/cm3

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

Decomposes To
Stable
Band Gap
0.067 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

X-Ray Diffraction

    Select radiation source:
  • 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> 0.001 32.5
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.001 46.0
TiO2 (mp-390) <0 0 1> <1 0 0> 0.003 130.1
MgO (mp-1265) <1 0 0> <1 0 0> 0.004 162.7
BN (mp-984) <0 0 1> <1 1 1> 0.005 169.1
Al (mp-134) <1 0 0> <1 0 0> 0.006 32.5
Al (mp-134) <1 1 0> <1 1 0> 0.007 46.0
YVO4 (mp-19133) <0 0 1> <1 0 0> 0.010 260.3
NaCl (mp-22862) <1 0 0> <1 0 0> 0.013 32.5
NaCl (mp-22862) <1 1 0> <1 1 0> 0.015 46.0
NaCl (mp-22862) <1 1 1> <1 1 1> 0.015 56.4
Cu (mp-30) <1 0 0> <1 0 0> 0.018 65.1
Fe3O4 (mp-19306) <1 0 0> <1 0 0> 0.020 292.8
KCl (mp-23193) <1 0 0> <1 0 0> 0.024 162.7
AlN (mp-661) <1 0 1> <1 0 0> 0.028 195.2
TePb (mp-19717) <1 1 0> <1 1 0> 0.030 184.0
TePb (mp-19717) <1 1 1> <1 1 1> 0.031 225.4
SiC (mp-7631) <0 0 1> <1 1 1> 0.034 225.4
SiC (mp-11714) <0 0 1> <1 1 1> 0.041 225.4
C (mp-48) <1 0 1> <1 0 0> 0.046 260.3
TiO2 (mp-2657) <1 1 1> <1 1 0> 0.048 322.1
CdWO4 (mp-19387) <0 1 1> <1 1 0> 0.054 322.1
Ni (mp-23) <1 1 0> <1 1 0> 0.062 138.0
LaAlO3 (mp-2920) <1 0 1> <1 1 1> 0.063 225.4
Al (mp-134) <1 1 1> <1 0 0> 0.064 227.7
WS2 (mp-224) <0 0 1> <1 1 1> 0.070 169.1
MoS2 (mp-1434) <0 0 1> <1 1 1> 0.071 169.1
WSe2 (mp-1821) <1 1 0> <1 0 0> 0.081 260.3
MgF2 (mp-1249) <1 1 0> <1 1 0> 0.081 184.0
DyScO3 (mp-31120) <1 0 0> <1 1 0> 0.093 46.0
TbScO3 (mp-31119) <1 0 0> <1 1 0> 0.098 46.0
AlN (mp-661) <1 0 0> <1 1 1> 0.101 281.8
CdS (mp-672) <1 1 1> <1 0 0> 0.101 260.3
Bi2Te3 (mp-34202) <0 0 1> <1 1 1> 0.105 225.4
Ga2O3 (mp-886) <1 1 0> <1 0 0> 0.113 292.8
YAlO3 (mp-3792) <0 1 1> <1 1 1> 0.119 338.1
KTaO3 (mp-3614) <1 1 1> <1 0 0> 0.120 227.7
ZnO (mp-2133) <1 0 1> <1 1 1> 0.124 338.1
C (mp-48) <0 0 1> <1 1 0> 0.133 184.0
LaAlO3 (mp-2920) <0 0 1> <1 1 1> 0.135 225.4
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.136 32.5
CdTe (mp-406) <1 1 0> <1 1 0> 0.141 184.0
ZnO (mp-2133) <0 0 1> <1 0 0> 0.142 227.7
CdTe (mp-406) <1 1 1> <1 1 1> 0.144 225.4
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.147 65.1
ZnSe (mp-1190) <1 1 0> <1 1 0> 0.152 46.0
Mg (mp-153) <0 0 1> <1 1 1> 0.152 169.1
GdScO3 (mp-5690) <1 0 0> <1 1 0> 0.154 46.0
ZnSe (mp-1190) <1 1 1> <1 1 1> 0.156 56.4
Mg (mp-153) <1 0 1> <1 1 0> 0.158 322.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
265 150 150 0 0 0
150 265 150 0 0 0
150 150 265 0 0 0
0 0 0 140 0 0
0 0 0 0 140 0
0 0 0 0 0 140
Compliance Tensor Sij (10-12Pa-1)
6.4 -2.3 -2.3 0 0 0
-2.3 6.4 -2.3 0 0 0
-2.3 -2.3 6.4 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
107 GPa
Bulk Modulus KV
188 GPa
Shear Modulus GR
89 GPa
Bulk Modulus KR
188 GPa
Shear Modulus GVRH
98 GPa
Bulk Modulus KVRH
188 GPa
Elastic Anisotropy
1.01
Poisson's Ratio
0.28

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
USnAu2 (mp-30419) 0.0000 0.082 3
MnCu2Sn (mp-22221) 0.0000 0.101 3
LiMg2Ga (mp-30648) 0.0000 0.000 3
TiCo2Ge (mp-4612) 0.0000 0.000 3
YInCu2 (mp-19946) 0.0000 0.031 3
LiMgSnPd (mp-7555) 0.0000 0.000 4
VFeCoGe (mp-1063914) 0.0000 0.000 4
TiFeCoGe (mp-1018012) 0.0000 0.026 4
VGaFeCo (mp-1066581) 0.0000 0.028 4
LiMgSbPd (mp-10179) 0.0000 0.067 4
Rb3Bi (mp-23304) 0.0000 0.030 2
LaMg3 (mp-2306) 0.0000 0.009 2
LiGa (mp-1307) 0.0000 0.000 2
Li3Hg (mp-1646) 0.0000 0.000 2
NaTl (mp-1564) 0.0000 0.000 2
Eu (mp-20071) 0.0000 0.082 1
Th (mp-11343) 0.0000 0.130 1
Ba (mp-122) 0.0000 0.000 1
Np (mp-10207) 0.0000 0.449 1
Gd (mp-11421) 0.0000 0.106 1
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Al Fe_pv Co
Final Energy/Atom
-6.9619 eV
Corrected Energy
-27.8478 eV
-27.8478 eV = -27.8478 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 57607
Submitted by
User remarks:
  • High pressure experimental phase
  • Aluminium cobalt iron (1/2/1)

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)