Basic Information
Formula
Ti2AlCr
MP-ID
mp-999096
Elements
3
Sites
4
Density
4.6390
g/cm³
Volume
62.54
ų
Cell a
4.4554
Å
Cell b
4.4554
Å
Cell c
4.4554
Å
α Angle
60.00
°
β Angle
60.00
°
γ Angle
60.00
°
Space Group
F-43m
Point Group
-43m
Crystal System
Cubic
Bravais Lattice
cF
Stability
No
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 7)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 24.47 | 3.6378 | 4.0 | (1,1,1) |
| 28.33 | 3.1505 | 3.3 | (1,1,0) |
| 40.49 | 2.2277 | 100.0 | (2,1,1) |
| 47.88 | 1.8998 | 1.6 | (2,2,1) |
| 58.60 | 1.5752 | 15.2 | (2,2,0) |
| 73.65 | 1.2862 | 29.1 | (2,-1,-1) |
| 87.60 | 1.1139 | 9.0 | (4,2,2) |
Energy Properties
Formation Energy/atom
-0.13158
eV/atom
Energy/atom
-12.05182
eV/atom
Energy above Hull
0.1288
eV/atom
Uncorrected Energy
-7.4304
eV/atom
Volume/atom
15.63
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
0.8514
μB
Mag. Ordering
FiM
Mag. Sites
3
Magnetization/Volume
0.013610
μB/ų
Elastic Properties
KVRH
104.525
GPa
GVRH
49.611
GPa
Young's Modulus E
128.502
GPa
Poisson Ratio ν
0.295
Pugh Ratio K/G
2.107
Vickers Hardness Est.
-
GPa
Ductility
Brittle
Anisotropy
1.214
Lame λ
71.451
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ti · 0.500
Element Family
N/A
Solute Fraction
0.500
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.633
Family
Ti-based Alloy
Matrix Element
Ti · 0.500
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-999096
Reference Citation
The crystal structure and related material properties of Ti2AlCr were obtained from the Materials Project database (MP-ID: mp-999096, 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_Ti2AlCr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.45540346
_cell_length_b 4.45540346
_cell_length_c 4.45540346
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti2AlCr
_chemical_formula_sum 'Ti2 Al1 Cr1'
_cell_volume 62.53830637
_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 0.00000000 0.00000000 0.00000000 1.0
Ti Ti1 1 0.25000000 0.25000000 0.25000000 1.0
Al Al2 1 0.75000000 0.75000000 0.75000000 1.0
Cr Cr3 1 0.50000000 0.50000000 0.50000000 1.0
