material

AlFe2Mo

ID:

mp-672259

DOI:

10.17188/1281808


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

Material Details

Final Magnetic Moment
0.803 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
FM
Formation Energy / Atom
-0.169 eV

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

Energy Above Hull / Atom
0.036 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
7.74 g/cm3

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

Decomposes To
AlMo3 + AlFe3
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
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]
MoS2 (mp-1434) <0 0 1> <1 1 1> 0.000 238.0
WS2 (mp-224) <0 0 1> <1 1 1> 0.000 238.0
GaSb (mp-1156) <1 0 0> <1 0 0> 0.001 309.1
CsI (mp-614603) <1 0 0> <1 0 0> 0.001 309.1
CdSe (mp-2691) <1 0 0> <1 0 0> 0.001 309.1
AlN (mp-661) <0 0 1> <1 1 1> 0.007 59.5
PbSe (mp-2201) <1 0 0> <1 0 0> 0.011 309.1
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.011 274.8
TePb (mp-19717) <1 0 0> <1 0 0> 0.016 171.7
Mg (mp-153) <0 0 1> <1 1 1> 0.017 238.0
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.019 137.4
Ag (mp-124) <1 1 1> <1 0 0> 0.020 240.4
Au (mp-81) <1 1 1> <1 0 0> 0.022 240.4
SiC (mp-8062) <1 0 0> <1 0 0> 0.025 171.7
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.025 274.8
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.026 137.4
WS2 (mp-224) <1 1 1> <1 1 1> 0.026 238.0
LaAlO3 (mp-2920) <0 0 1> <1 1 1> 0.030 178.5
Te2W (mp-22693) <0 1 1> <1 1 0> 0.033 291.5
GaP (mp-2490) <1 0 0> <1 0 0> 0.045 274.8
Ga2O3 (mp-886) <1 1 0> <1 1 0> 0.051 145.7
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.052 309.1
GaTe (mp-542812) <1 0 0> <1 1 1> 0.053 178.5
Ag (mp-124) <1 0 0> <1 0 0> 0.059 34.3
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.060 171.7
GaSe (mp-1943) <0 0 1> <1 1 1> 0.062 238.0
Ag (mp-124) <1 1 0> <1 1 0> 0.063 48.6
Ga2O3 (mp-886) <1 0 0> <1 1 0> 0.064 145.7
C (mp-66) <1 1 0> <1 1 0> 0.064 145.7
Al2O3 (mp-1143) <0 0 1> <1 1 1> 0.071 59.5
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.078 274.8
Al (mp-134) <1 0 0> <1 0 0> 0.079 274.8
SiC (mp-11714) <1 0 0> <1 0 0> 0.080 343.5
Ga2O3 (mp-886) <1 0 -1> <1 0 0> 0.082 309.1
GaN (mp-804) <1 0 0> <1 1 0> 0.089 340.0
Mg (mp-153) <1 0 1> <1 0 0> 0.092 206.1
Mg (mp-153) <1 1 1> <1 0 0> 0.092 274.8
Cu (mp-30) <1 0 0> <1 0 0> 0.094 171.7
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.095 309.1
BN (mp-984) <0 0 1> <1 1 0> 0.102 291.5
LiGaO2 (mp-5854) <0 1 0> <1 1 1> 0.103 297.5
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 0.113 309.1
InAs (mp-20305) <1 0 0> <1 0 0> 0.116 309.1
GaN (mp-804) <1 1 1> <1 0 0> 0.120 274.8
WS2 (mp-224) <1 1 0> <1 1 1> 0.154 238.0
TiO2 (mp-2657) <1 1 0> <1 0 0> 0.156 309.1
Au (mp-81) <1 0 0> <1 0 0> 0.161 34.3
Au (mp-81) <1 1 0> <1 1 0> 0.174 48.6
LiAlO2 (mp-3427) <1 1 1> <1 0 0> 0.195 274.8
Bi2Te3 (mp-34202) <0 0 1> <1 1 0> 0.197 340.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
273 201 201 0 0 0
201 273 201 0 0 0
201 201 273 0 0 0
0 0 0 116 0 0
0 0 0 0 116 0
0 0 0 0 0 116
Compliance Tensor Sij (10-12Pa-1)
9.8 -4.1 -4.1 0 0 0
-4.1 9.8 -4.1 0 0 0
-4.1 -4.1 9.8 0 0 0
0 0 0 8.6 0 0
0 0 0 0 8.6 0
0 0 0 0 0 8.6
Shear Modulus GV
84 GPa
Bulk Modulus KV
225 GPa
Shear Modulus GR
61 GPa
Bulk Modulus KR
225 GPa
Shear Modulus GVRH
73 GPa
Bulk Modulus KVRH
225 GPa
Elastic Anisotropy
1.83
Poisson's Ratio
0.35

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
TaCoSn2 (mp-631635) 0.0000 0.713 3
Mn2PtRh (mp-865032) 0.0000 0.000 3
Ho2InAg (mp-865297) 0.0000 0.000 3
Ac2GePd (mp-867241) 0.0000 0.000 3
Al2FeNi (mp-867330) 0.0000 0.000 3
LiMgSnPd (mp-7555) 0.0000 0.000 4
LiMgSnAu (mp-7554) 0.0000 0.063 4
LiMgSbPt (mp-571584) 0.0000 0.080 4
LiMgSbPd (mp-10179) 0.0000 0.067 4
LiMgSnPt (mp-11806) 0.0000 0.000 4
ScCu3 (mp-973100) 0.0000 0.040 2
CrN (mvc-15815) 0.0000 0.633 2
Mn3Al (mp-973149) 0.0000 0.076 2
Si3F (mp-972767) 0.0000 0.785 2
LaCd3 (mp-862559) 0.0000 0.003 2
Br (mp-673171) 0.0000 0.616 1
Ti (mp-73) 0.0000 0.114 1
I (mp-684663) 0.0000 0.455 1
Cr (mp-90) 0.0000 0.000 1
Bi (mp-568610) 0.0000 0.153 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 Mo_pv
Final Energy/Atom
-8.0515 eV
Corrected Energy
-32.2060 eV
-32.2060 eV = -32.2060 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 57807
Submitted by
User remarks:
  • Aluminum iron molybdenum (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)