Ti2Ga
传统材料 TRAMP-ID: mp-1008726 · Space group: F-43m (#216)
Basic Information
Formula
Ti2Ga
MP-ID
mp-1008726
Elements
2
Sites
3
Density
4.5428
g/cm³
Volume
60.48
ų
Cell a
4.4060
Å
Cell b
4.4060
Å
Cell c
4.4060
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 |
|---|---|---|---|
| 24.75 | 3.5975 | 27.4 | (1,1,1) |
| 28.65 | 3.1155 | 25.7 | (1,1,0) |
| 40.97 | 2.2030 | 100.0 | (2,1,1) |
| 48.45 | 1.8787 | 12.5 | (2,2,1) |
| 50.76 | 1.7987 | 6.8 | (2,2,2) |
| 59.33 | 1.5578 | 15.5 | (2,2,0) |
| 65.27 | 1.4295 | 4.9 | (3,2,2) |
| 67.19 | 1.3933 | 8.5 | (3,2,1) |
| 74.62 | 1.2719 | 30.0 | (3,3,2) |
| 80.01 | 1.1992 | 3.5 | (3,3,1) |
| 88.84 | 1.1015 | 9.5 | (4,2,2) |
Energy Properties
Formation Energy/atom
0.42460
eV/atom
Energy/atom
-5.84843
eV/atom
Energy above Hull
0.8274
eV/atom
Uncorrected Energy
-5.8484
eV/atom
Volume/atom
20.16
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
3.0415
μB
Mag. Ordering
FM
Mag. Sites
2
Magnetization/Volume
0.050290
μB/ų
Elastic Properties
KVRH
67.202
GPa
GVRH
-6.671
GPa
Young's Modulus E
-
GPa
Poisson Ratio ν
-
Pugh Ratio K/G
-10.074
Vickers Hardness Est.
-
GPa
Ductility
Ductile
Anisotropy
0.529
Lame λ
71.649
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
0.668
Family
Ti-based Alloy
Matrix Element
Ti · 0.667
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1008726
Reference Citation
The crystal structure and related material properties of Ti2Ga were obtained from the Materials Project database (MP-ID: mp-1008726, 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_Ti2Ga
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.40598235
_cell_length_b 4.40598235
_cell_length_c 4.40598235
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti2Ga
_chemical_formula_sum 'Ti2 Ga1'
_cell_volume 60.48020610
_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
Ga Ga2 1 0.75000000 0.75000000 0.75000000 1.0
