material

AlFe2
ID:

mp-985579
DOI:

10.17188/1316700

Warnings: [?]
  1. Large change in a lattice parameter during relaxation.
  2. Large change in volume during relaxation.

Material Details

Final Magnetic Moment
4.486 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
-0.131 eV

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

Energy Above Hull / Atom
0.107 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
6.06 g/cm3

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

Decomposes To
AlFe3 + AlFe
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
P6/mmm [191]
Hall
-P 6 2
Point Group
6/mmm
Crystal System
hexagonal

Electronic Structure

Band Structure
Density of States
Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

sign indicates spin ↑ ↓

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]
AlN (mp-661) <0 0 1> <0 0 1> 0.001 59.4
TeO2 (mp-2125) <0 1 0> <1 0 0> 0.009 137.7
KCl (mp-23193) <1 1 1> <0 0 1> 0.014 282.2
NdGaO3 (mp-3196) <1 1 1> <1 0 1> 0.018 273.6
SiC (mp-7631) <1 0 0> <1 0 1> 0.018 328.4
WSe2 (mp-1821) <1 0 1> <1 0 0> 0.020 254.2
TbScO3 (mp-31119) <0 1 0> <1 0 1> 0.025 218.9
DyScO3 (mp-31120) <0 1 0> <1 0 1> 0.027 218.9
GaSe (mp-1943) <1 1 1> <1 1 1> 0.027 118.0
C (mp-48) <1 1 1> <1 0 0> 0.032 169.5
Ag (mp-124) <1 1 0> <1 0 1> 0.033 73.0
GaN (mp-804) <1 0 1> <1 0 0> 0.033 95.3
Fe2O3 (mp-24972) <1 0 0> <1 0 0> 0.037 211.8
SrTiO3 (mp-4651) <1 0 0> <1 0 0> 0.046 264.8
SiC (mp-8062) <1 1 0> <1 0 1> 0.046 54.7
NdGaO3 (mp-3196) <1 0 1> <1 1 1> 0.064 212.4
ZrO2 (mp-2858) <1 1 0> <1 0 0> 0.067 201.3
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.073 59.4
GaSe (mp-1943) <1 0 1> <1 1 0> 0.076 275.2
YVO4 (mp-19133) <1 0 0> <1 1 0> 0.081 91.7
GdScO3 (mp-5690) <1 0 1> <1 0 0> 0.082 169.5
Au (mp-81) <1 1 0> <1 0 1> 0.096 73.0
MoSe2 (mp-1634) <1 0 0> <1 0 0> 0.098 254.2
Si (mp-149) <1 0 0> <1 1 0> 0.102 238.5
WS2 (mp-224) <1 1 0> <1 0 1> 0.112 237.1
LaAlO3 (mp-2920) <1 0 0> <1 0 0> 0.117 211.8
LaF3 (mp-905) <1 0 0> <0 0 1> 0.118 267.3
ZnO (mp-2133) <1 1 1> <1 1 0> 0.131 220.2
InAs (mp-20305) <1 0 0> <1 0 0> 0.134 264.8
TeO2 (mp-2125) <1 0 1> <1 0 0> 0.135 233.0
DyScO3 (mp-31120) <1 0 0> <1 0 0> 0.142 317.8
MgF2 (mp-1249) <1 1 0> <1 1 1> 0.144 141.6
Cu (mp-30) <1 1 0> <0 0 1> 0.145 74.3
SiC (mp-7631) <1 0 1> <1 1 0> 0.146 330.2
LiGaO2 (mp-5854) <0 0 1> <1 0 0> 0.147 84.7
TiO2 (mp-390) <1 0 1> <1 0 0> 0.150 158.9
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.153 264.8
SiO2 (mp-6930) <1 1 0> <1 0 1> 0.156 145.9
GaN (mp-804) <1 1 1> <1 0 0> 0.158 211.8
Te2Mo (mp-602) <1 0 1> <1 0 0> 0.158 222.4
Te2W (mp-22693) <1 1 0> <1 1 0> 0.159 110.1
GdScO3 (mp-5690) <0 1 0> <1 0 1> 0.168 218.9
NdGaO3 (mp-3196) <0 1 1> <0 0 1> 0.177 104.0
Mg (mp-153) <1 0 0> <1 0 0> 0.180 84.7
LiAlO2 (mp-3427) <1 1 1> <1 0 0> 0.180 275.4
LiTaO3 (mp-3666) <1 1 1> <1 1 1> 0.181 259.6
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.182 44.6
LiGaO2 (mp-5854) <1 0 0> <1 0 0> 0.182 105.9
BN (mp-984) <1 0 0> <1 0 0> 0.183 95.3
TbScO3 (mp-31119) <1 0 1> <1 0 0> 0.194 169.5
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
277 113 44 0 0 0
113 277 44 0 0 0
44 44 367 0 0 0
0 0 0 9 0 0
0 0 0 0 9 0
0 0 0 0 0 82
Compliance Tensor Sij (10-12Pa-1)
4.4 -1.7 -0.3 0 0 0
-1.7 4.4 -0.3 0 0 0
-0.3 -0.3 2.8 0 0 0
0 0 0 107.8 0 0
0 0 0 0 107.8 0
0 0 0 0 0 12.3
Shear Modulus GV
68 GPa
Bulk Modulus KV
147 GPa
Shear Modulus GR
20 GPa
Bulk Modulus KR
147 GPa
Shear Modulus GVRH
44 GPa
Bulk Modulus KVRH
147 GPa
Elastic Anisotropy
11.75
Poisson's Ratio
0.36

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
CrCoGe (mp-10394) 0.0623 0.065 3
CoNiSn (mp-20237) 0.0503 0.160 3
FeCoGe (mp-1025047) 0.0219 0.044 3
FeNiGe (mp-1024972) 0.0613 0.156 3
UGaCu (mp-1077802) 0.0837 0.000 3
Dy2Tl (mp-30625) 0.0541 0.004 2
GaNi2 (mp-570904) 0.0434 0.016 2
UAu2 (mp-12072) 0.0080 0.000 2
Mg2Sn (mp-1018795) 0.0353 0.082 2
UAu2 (mp-569022) 0.0054 0.000 2
Ti (mp-72) 0.0096 0.000 1
Li (mp-1063005) 0.2992 0.013 1
Hf (mp-1009460) 0.0043 0.043 1
Hg (mp-10861) 0.2735 0.003 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
Final Energy/Atom
-7.0201 eV
Corrected Energy
-21.0602 eV
-21.0602 eV = -21.0602 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)