Ti2Ga3
Traditional Materials TRA Elasticity Data ELAMP-ID: mp-30673 · Space group: P4/m (#83)
Basic Information
Formula
Ti2Ga3
MP-ID
mp-30673
Elements
2
Sites
10
Density
6.5341
g/cm³
Volume
154.97
ų
Cell a
3.9764
Å
Cell b
6.2428
Å
Cell c
6.2428
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P4/m
Point Group
4/m
Crystal System
Tetragonal
Bravais Lattice
tP
Stability
Yes
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 18)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 22.36 | 3.9764 | 2.8 | (1,0,0) |
| 26.58 | 3.3539 | 2.3 | (1,1,0) |
| 30.25 | 2.9545 | 1.5 | (1,1,1) |
| 32.06 | 2.7919 | 2.7 | (0,2,1) |
| 39.44 | 2.2849 | 100.0 | (1,2,1) |
| 40.89 | 2.2072 | 1.2 | (0,2,2) |
| 45.63 | 1.9882 | 16.7 | (2,0,0) |
| 45.97 | 1.9742 | 31.5 | (0,3,1) |
| 51.70 | 1.7682 | 1.6 | (1,3,1) |
| 56.85 | 1.6195 | 1.2 | (2,2,1) |
| 66.03 | 1.4150 | 1.3 | (1,4,1) |
| 66.78 | 1.4009 | 19.4 | (2,3,1) |
| 67.04 | 1.3959 | 8.6 | (0,4,2) |
| 71.65 | 1.3171 | 1.1 | (1,4,2) |
| 80.16 | 1.1974 | 11.3 | (3,2,1) |
| 80.66 | 1.1912 | 19.7 | (1,5,0) |
| 84.88 | 1.1425 | 8.7 | (2,4,2) |
| 87.69 | 1.1129 | 1.0 | (1,5,2) |
Energy Properties
Formation Energy/atom
-0.45939
eV/atom
Energy/atom
-5.43445
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-12.5453
eV/atom
Volume/atom
15.50
ų
c/a Ratio
1.5700
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
107.755
GPa
GVRH
70.461
GPa
Young's Modulus E
173.554
GPa
Poisson Ratio ν
0.232
Pugh Ratio K/G
1.529
Vickers Hardness Est.
11.663
GPa
Ductility
Ductile
Anisotropy
0.301
Lame λ
60.781
GPa
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ga · 0.600
Element Family
N/A
Solute Fraction
0.400
Interstitial Fraction
0.000
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.667
Family
Binary Alloy
Matrix Element
Ga · 0.600
Elasticity Features
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.3010
Homogeneous Poisson ν
0.2320
Debye Temperature
434.3
K
Sound Velocity
3,637.9
m/s
Homogeneity
0.2320
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-30673
Reference Citation
The crystal structure and related material properties of Ti2Ga3 were obtained from the Materials Project database (MP-ID: mp-30673, 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_Ti2Ga3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.97643212
_cell_length_b 6.24279741
_cell_length_c 6.24279741
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti2Ga3
_chemical_formula_sum 'Ti4 Ga6'
_cell_volume 154.97157839
_cell_formula_units_Z 2
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 0.50000000 0.69645063 0.87276787 1.0
Ti Ti1 1 0.50000000 0.12723213 0.69645063 1.0
Ti Ti2 1 0.50000000 0.87276787 0.30354937 1.0
Ti Ti3 1 0.50000000 0.30354937 0.12723213 1.0
Ga Ga4 1 0.00000000 0.39580039 0.81765508 1.0
Ga Ga5 1 -0.00000000 0.81765508 0.60419961 1.0
Ga Ga6 1 -0.00000000 0.60419961 0.18234492 1.0
Ga Ga7 1 0.00000000 0.18234492 0.39580039 1.0
Ga Ga8 1 0.50000000 0.50000000 0.50000000 1.0
Ga Ga9 1 0.00000000 0.00000000 0.00000000 1.0
