Basic Information
Formula
Ti3Al
MP-ID
mp-999027
Elements
2
Sites
4
Density
4.1959
g/cm³
Volume
67.51
ų
Cell a
4.5704
Å
Cell b
4.5704
Å
Cell c
4.5704
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
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 |
|---|---|---|---|
| 23.84 | 3.7317 | 3.9 | (1,1,1) |
| 27.60 | 3.2318 | 2.0 | (1,1,0) |
| 39.43 | 2.2852 | 100.0 | (2,1,1) |
| 46.60 | 1.9488 | 1.6 | (2,2,1) |
| 56.99 | 1.6159 | 15.5 | (2,2,0) |
| 71.51 | 1.3194 | 29.6 | (3,3,2) |
| 84.86 | 1.1426 | 9.0 | (4,2,2) |
Energy Properties
Formation Energy/atom
-0.17854
eV/atom
Energy/atom
-11.56488
eV/atom
Energy above Hull
0.1187
eV/atom
Uncorrected Energy
-7.0185
eV/atom
Volume/atom
16.88
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
1.9763
μB
Mag. Ordering
FM
Mag. Sites
3
Magnetization/Volume
0.029270
μB/ų
Elastic Properties
KVRH
107.662
GPa
GVRH
33.170
GPa
Young's Modulus E
90.242
GPa
Poisson Ratio ν
0.360
Pugh Ratio K/G
3.246
Vickers Hardness Est.
-
GPa
Ductility
Brittle
Anisotropy
3.702
Lame λ
85.549
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ti · 0.750
Element Family
N/A
Solute Fraction
0.250
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.852
Family
Ti-based Alloy
Matrix Element
Ti · 0.750
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-999027
Reference Citation
The crystal structure and related material properties of Ti3Al were obtained from the Materials Project database (MP-ID: mp-999027, 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_Ti3Al
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.57042852
_cell_length_b 4.57042852
_cell_length_c 4.57042852
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti3Al
_chemical_formula_sum 'Ti3 Al1'
_cell_volume 67.50808145
_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 0.75000000 0.75000000 0.75000000 1.0
Ti Ti1 1 0.25000000 0.25000000 0.25000000 1.0
Ti Ti2 1 0.00000000 0.00000000 0.00000000 1.0
Al Al3 1 0.50000000 0.50000000 0.50000000 1.0
