material

TiAlFe2

ID:

mp-31187

DOI:

10.17188/1205492


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

Material Details

Final Magnetic Moment
0.955 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
-0.452 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
6.25 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]
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.000 305.9
Cu (mp-30) <1 0 0> <1 0 0> 0.000 169.9
InAs (mp-20305) <1 0 0> <1 0 0> 0.000 305.9
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.002 271.9
C (mp-66) <1 1 0> <1 1 0> 0.005 144.2
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 0.010 305.9
GaP (mp-2490) <1 0 0> <1 0 0> 0.011 271.9
Mg (mp-153) <1 1 1> <1 0 0> 0.014 271.9
Ni (mp-23) <1 1 0> <1 1 0> 0.016 192.3
LaAlO3 (mp-2920) <0 0 1> <1 1 1> 0.023 176.6
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.030 136.0
Te2Mo (mp-602) <0 0 1> <1 1 1> 0.035 176.6
Mg (mp-153) <0 0 1> <1 1 1> 0.037 235.5
LiAlO2 (mp-3427) <1 1 1> <1 0 0> 0.041 271.9
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.042 271.9
WS2 (mp-224) <1 1 1> <1 1 1> 0.043 235.5
WS2 (mp-224) <1 1 0> <1 1 1> 0.049 235.5
GaN (mp-804) <1 0 0> <1 1 0> 0.050 336.5
Ga2O3 (mp-886) <1 0 -1> <1 0 0> 0.052 305.9
AlN (mp-661) <0 0 1> <1 1 1> 0.055 58.9
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 0.056 136.0
GdScO3 (mp-5690) <1 0 1> <1 0 0> 0.057 169.9
GdScO3 (mp-5690) <0 0 1> <1 1 0> 0.059 96.1
Ga2O3 (mp-886) <1 0 0> <1 1 0> 0.063 144.2
CdSe (mp-2691) <1 0 0> <1 0 0> 0.075 305.9
CsI (mp-614603) <1 0 0> <1 0 0> 0.077 305.9
Si (mp-149) <1 0 0> <1 0 0> 0.084 271.9
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.092 271.9
Ag (mp-124) <1 1 1> <1 0 0> 0.094 237.9
MoS2 (mp-1434) <0 0 1> <1 1 1> 0.102 235.5
WS2 (mp-224) <0 0 1> <1 1 1> 0.103 235.5
GaSb (mp-1156) <1 0 0> <1 0 0> 0.110 305.9
LiGaO2 (mp-5854) <0 1 0> <1 1 1> 0.127 294.3
SiC (mp-8062) <1 1 1> <1 1 1> 0.133 235.5
PbSe (mp-2201) <1 0 0> <1 0 0> 0.164 305.9
BN (mp-984) <0 0 1> <1 1 0> 0.168 192.3
Te2W (mp-22693) <0 1 1> <1 1 0> 0.178 288.4
TePb (mp-19717) <1 0 0> <1 0 0> 0.183 169.9
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.184 136.0
TbScO3 (mp-31119) <1 0 1> <1 0 0> 0.186 169.9
Au (mp-81) <1 1 1> <1 0 0> 0.188 237.9
SiC (mp-8062) <1 0 0> <1 0 0> 0.207 169.9
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.208 271.9
CdWO4 (mp-19387) <0 0 1> <1 0 0> 0.215 271.9
GaN (mp-804) <1 1 1> <1 0 0> 0.217 271.9
TbScO3 (mp-31119) <0 0 1> <1 1 0> 0.220 96.1
C (mp-48) <1 1 1> <1 1 1> 0.226 235.5
CdWO4 (mp-19387) <1 1 0> <1 0 0> 0.239 203.9
MgAl2O4 (mp-3536) <1 0 0> <1 0 0> 0.265 68.0
MoSe2 (mp-1634) <1 1 0> <1 0 0> 0.267 271.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
305 124 124 0 0 0
124 305 124 0 0 0
124 124 305 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)
4.3 -1.2 -1.2 0 0 0
-1.2 4.3 -1.2 0 0 0
-1.2 -1.2 4.3 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
106 GPa
Bulk Modulus KV
185 GPa
Shear Modulus GR
104 GPa
Bulk Modulus KR
185 GPa
Shear Modulus GVRH
105 GPa
Bulk Modulus KVRH
185 GPa
Elastic Anisotropy
0.07
Poisson's Ratio
0.26

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
60
U Values
--
Pseudopotentials
VASP PAW: Al Ti_pv Fe_pv
Final Energy/Atom
-7.5938 eV
Corrected Energy
-30.3752 eV
-30.3752 eV = -30.3752 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 57827

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)