ThGa2
传统材料 TRAMP-ID: mp-11419 · Space group: P6/mmm (#191)
Basic Information
Formula
ThGa2
MP-ID
mp-11419
Elements
2
Sites
3
Density
9.2660
g/cm³
Volume
66.57
ų
Cell a
4.2349
Å
Cell b
4.2349
Å
Cell c
4.2862
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6/mmm
Point Group
6/mmm
Crystal System
Hexagonal
Bravais Lattice
hP
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 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 20.72 | 4.2862 | 4.4 | (0,0,0,1) |
| 24.27 | 3.6676 | 25.1 | (1,0,-1,0) |
| 24.27 | 3.6676 | 12.6 | (1,-1,0,0) |
| 32.12 | 2.7867 | 100.0 | (1,0,-1,1) |
| 32.12 | 2.7867 | 50.0 | (1,-1,0,1) |
| 42.17 | 2.1431 | 18.6 | (0,0,0,2) |
| 42.70 | 2.1175 | 18.0 | (1,1,-2,0) |
| 42.70 | 2.1175 | 35.9 | (2,-1,-1,0) |
| 47.92 | 1.8984 | 1.2 | (1,1,-2,1) |
| 47.92 | 1.8984 | 1.2 | (2,-1,-1,1) |
| 47.92 | 1.8984 | 1.2 | (1,-2,1,1) |
| 49.24 | 1.8504 | 8.1 | (1,0,-1,2) |
| 49.24 | 1.8504 | 4.0 | (1,-1,0,2) |
| 49.72 | 1.8338 | 3.9 | (2,0,-2,0) |
| 49.72 | 1.8338 | 2.0 | (2,-2,0,0) |
| 54.42 | 1.6860 | 22.9 | (2,0,-2,1) |
| 54.42 | 1.6860 | 11.5 | (2,-2,0,1) |
| 61.57 | 1.5063 | 12.2 | (1,1,-2,2) |
| 61.57 | 1.5063 | 24.4 | (2,-1,-1,2) |
| 67.19 | 1.3933 | 3.3 | (2,0,-2,2) |
| 67.19 | 1.3933 | 1.7 | (2,-2,0,2) |
| 67.58 | 1.3862 | 1.6 | (3,-2,-1,0) |
| 70.77 | 1.3313 | 10.5 | (1,0,-1,3) |
| 70.77 | 1.3313 | 5.3 | (1,-1,0,3) |
Energy Properties
Formation Energy/atom
-0.73969
eV/atom
Energy/atom
-32.85996
eV/atom
Energy above Hull
0.0053
eV/atom
Uncorrected Energy
-32.8600
eV/atom
Volume/atom
22.19
ų
c/a Ratio
1.0121
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
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ga · 0.667
Element Family
N/A
Solute Fraction
0.333
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.619
Family
Binary Alloy
Matrix Element
Ga · 0.667
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-11419
Reference Citation
The crystal structure and related material properties of ThGa2 were obtained from the Materials Project database (MP-ID: mp-11419, 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
Loading 3D structure…
Style: Ball & Stick
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# generated using pymatgen
data_ThGa2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.23492566
_cell_length_b 4.23492526
_cell_length_c 4.28623140
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99988507
_symmetry_Int_Tables_number 1
_chemical_formula_structural ThGa2
_chemical_formula_sum 'Th1 Ga2'
_cell_volume 66.57302470
_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
Th Th0 1 0.00000000 0.00000000 -0.00000000 1.0
Ga Ga1 1 0.33333300 0.66666600 0.50000000 1.0
Ga Ga2 1 0.66666700 0.33333400 0.50000000 1.0
