Ti2Al
传统材料 TRAMP-ID: mp-1008753 · Space group: F-43m (#216)
Basic Information
Formula
Ti2Al
MP-ID
mp-1008753
Elements
2
Sites
3
Density
3.2443
g/cm³
Volume
62.81
ų
Cell a
4.4618
Å
Cell b
4.4618
Å
Cell c
4.4618
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 11)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 24.43 | 3.6431 | 49.3 | (1,1,1) |
| 28.29 | 3.1550 | 6.9 | (1,1,0) |
| 40.43 | 2.2309 | 100.0 | (2,1,1) |
| 47.81 | 1.9025 | 20.8 | (2,2,1) |
| 50.08 | 1.8215 | 1.8 | (2,2,2) |
| 58.51 | 1.5775 | 15.4 | (2,2,0) |
| 64.36 | 1.4476 | 7.6 | (3,1,1) |
| 66.24 | 1.4110 | 2.3 | (3,2,1) |
| 73.53 | 1.2880 | 29.6 | (3,3,2) |
| 78.82 | 1.2144 | 5.3 | (3,3,3) |
| 87.44 | 1.1155 | 9.2 | (4,2,2) |
Energy Properties
Formation Energy/atom
0.54711
eV/atom
Energy/atom
-10.32209
eV/atom
Energy above Hull
0.8942
eV/atom
Uncorrected Energy
-5.9397
eV/atom
Volume/atom
20.94
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
2.9954
μB
Mag. Ordering
FM
Mag. Sites
2
Magnetization/Volume
0.047690
μB/ų
Elastic Properties
KVRH
65.503
GPa
GVRH
-7.847
GPa
Young's Modulus E
-
GPa
Poisson Ratio ν
-
Pugh Ratio K/G
-8.348
Vickers Hardness Est.
-
GPa
Ductility
Ductile
Anisotropy
0.003
Lame λ
70.734
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ti · 0.667
Element Family
N/A
Solute Fraction
0.333
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.713
Family
Ti-based Alloy
Matrix Element
Ti · 0.667
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1008753
Reference Citation
The crystal structure and related material properties of Ti2Al were obtained from the Materials Project database (MP-ID: mp-1008753, 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_Ti2Al
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.46184379
_cell_length_b 4.46184379
_cell_length_c 4.46184379
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti2Al
_chemical_formula_sum 'Ti2 Al1'
_cell_volume 62.80989775
_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
