Basic Information
Formula
TiAl3
MP-ID
mp-998981
Elements
2
Sites
4
Density
3.4558
g/cm³
Volume
61.90
ų
Cell a
3.9557
Å
Cell b
3.9557
Å
Cell c
3.9557
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pm-3m
Point Group
m-3m
Crystal System
Cubic
Bravais Lattice
cP
Stability
No
Packing Fraction
0.5236
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 10)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 22.48 | 3.9557 | 8.8 | (1,0,0) |
| 32.00 | 2.7971 | 6.9 | (1,1,0) |
| 39.46 | 2.2838 | 100.0 | (1,1,1) |
| 45.88 | 1.9778 | 47.5 | (2,0,0) |
| 51.67 | 1.7690 | 2.9 | (2,1,0) |
| 57.03 | 1.6149 | 2.0 | (2,1,1) |
| 66.90 | 1.3985 | 29.3 | (2,2,0) |
| 71.56 | 1.3186 | 1.1 | (2,2,1) |
| 80.54 | 1.1927 | 33.9 | (3,1,1) |
| 84.93 | 1.1419 | 9.9 | (2,2,2) |
Energy Properties
Formation Energy/atom
-0.41083
eV/atom
Energy/atom
-8.69435
eV/atom
Energy above Hull
0.0231
eV/atom
Uncorrected Energy
-8.6943
eV/atom
Volume/atom
15.47
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
0.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
KVRH
102.749
GPa
GVRH
65.989
GPa
Young's Modulus E
163.059
GPa
Poisson Ratio ν
0.236
Pugh Ratio K/G
1.557
Vickers Hardness Est.
-
GPa
Ductility
Ductile
Anisotropy
0.074
Lame λ
58.756
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Al · 0.750
Element Family
N/A
Solute Fraction
0.250
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.916
Family
Al-based Alloy
Matrix Element
Al · 0.750
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-998981
Reference Citation
The crystal structure and related material properties of TiAl3 were obtained from the Materials Project database (MP-ID: mp-998981, 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_TiAl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.95567125
_cell_length_b 3.95567125
_cell_length_c 3.95567125
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiAl3
_chemical_formula_sum 'Ti1 Al3'
_cell_volume 61.89571335
_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
Al Al1 1 0.50000000 0.50000000 -0.00000000 1.0
Al Al2 1 0.50000000 0.00000000 0.50000000 1.0
Al Al3 1 0.00000000 0.50000000 0.50000000 1.0
