Basic Information
Formula
TiAlFe2
MP-ID
mp-31187
Elements
3
Sites
4
Density
6.3802
g/cm³
Volume
48.55
ų
Cell a
4.0948
Å
Cell b
4.0948
Å
Cell c
4.0948
Å
α Angle
60.00
°
β Angle
60.00
°
γ Angle
60.00
°
Space Group
Fm-3m
Point Group
m-3m
Crystal System
Cubic
Bravais Lattice
cF
Stability
Yes
Packing Fraction
0.7405
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 14)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 26.66 | 3.3434 | 4.8 | (1,0,0) |
| 26.66 | 3.3434 | 1.6 | (0,0,1) |
| 30.88 | 2.8955 | 14.6 | (1,1,0) |
| 44.24 | 2.0474 | 100.0 | (2,1,1) |
| 44.24 | 2.0474 | 100.0 | (1,0,-1) |
| 52.40 | 1.7460 | 1.3 | (2,2,1) |
| 54.92 | 1.6717 | 1.7 | (2,2,2) |
| 64.35 | 1.4477 | 29.8 | (2,2,0) |
| 73.08 | 1.2949 | 1.3 | (2,3,1) |
| 73.08 | 1.2949 | 1.3 | (2,1,-1) |
| 81.41 | 1.1821 | 9.7 | (3,0,1) |
| 81.41 | 1.1821 | 14.5 | (3,1,0) |
| 81.41 | 1.1821 | 19.3 | (1,3,0) |
| 81.41 | 1.1821 | 14.5 | (1,0,3) |
Energy Properties
Formation Energy/atom
-0.45417
eV/atom
Energy/atom
-7.59944
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-12.3858
eV/atom
Volume/atom
12.14
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.9734
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.020050
μB/ų
Elastic Properties
KVRH
184.183
GPa
GVRH
85.502
GPa
Young's Modulus E
222.133
GPa
Poisson Ratio ν
0.299
Pugh Ratio K/G
2.154
Vickers Hardness Est.
-
GPa
Ductility
Brittle
Anisotropy
0.601
Lame λ
127.182
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Fe · 0.500
Element Family
N/A
Solute Fraction
0.500
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.719
Family
Fe-based Alloy
Matrix Element
Fe · 0.500
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-31187
Reference Citation
The crystal structure and related material properties of TiAlFe2 were obtained from the Materials Project database (MP-ID: mp-31187, database version v2026.04.13).
Literature Citation
Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0
3D Crystal Structure Rendering
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Raw CIF Data
# generated using pymatgen
data_TiAlFe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.09480998
_cell_length_b 4.09480946
_cell_length_c 4.09480871
_cell_angle_alpha 59.99998958
_cell_angle_beta 59.99999374
_cell_angle_gamma 59.99999643
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiAlFe2
_chemical_formula_sum 'Ti1 Al1 Fe2'
_cell_volume 48.54963901
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.50000000 0.50000000 0.50000000 1.0
Al Al1 1 -0.00000000 0.00000000 0.00000000 1.0
Fe Fe2 1 0.25000000 0.25000000 0.25000000 1.0
Fe Fe3 1 0.75000000 0.75000000 0.75000000 1.0
