Tm3Ga
Traditional Materials TRAMP-ID: mp-982016 · Space group: P6_3/mmc (#194)
Basic Information
Formula
Tm3Ga
MP-ID
mp-982016
Elements
2
Sites
8
Density
9.4956
g/cm³
Volume
201.64
ų
Cell a
6.6762
Å
Cell b
6.6762
Å
Cell c
5.2238
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3/mmc
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 |
|---|---|---|---|
| 22.94 | 3.8761 | 11.3 | (1,0,-1,1) |
| 26.71 | 3.3381 | 3.5 | (2,-1,-1,0) |
| 30.93 | 2.8909 | 24.0 | (2,0,-2,0) |
| 34.33 | 2.6119 | 24.6 | (0,0,0,2) |
| 35.49 | 2.5294 | 100.0 | (2,0,-2,1) |
| 41.31 | 2.1853 | 1.7 | (3,-1,-2,0) |
| 44.02 | 2.0570 | 1.9 | (2,-1,-1,2) |
| 44.96 | 2.0160 | 1.1 | (3,-1,-2,1) |
| 46.88 | 1.9380 | 15.3 | (2,0,-2,2) |
| 54.77 | 1.6760 | 2.2 | (3,-1,-2,2) |
| 55.02 | 1.6691 | 18.5 | (4,-2,-2,0) |
| 55.08 | 1.6673 | 1.1 | (1,0,-1,3) |
| 60.38 | 1.5330 | 1.4 | (4,-1,-3,1) |
| 62.24 | 1.4916 | 19.7 | (2,0,-2,3) |
| 64.46 | 1.4454 | 1.9 | (4,0,-4,0) |
| 66.48 | 1.4064 | 21.0 | (4,-2,-2,2) |
| 67.20 | 1.3931 | 10.0 | (4,0,-4,1) |
| 67.20 | 1.3931 | 5.0 | (4,-4,0,1) |
| 72.36 | 1.3060 | 2.8 | (0,0,0,4) |
| 73.69 | 1.2856 | 1.3 | (5,-2,-3,1) |
| 75.12 | 1.2647 | 2.4 | (4,0,-4,2) |
| 75.12 | 1.2647 | 1.2 | (4,-4,0,2) |
| 80.74 | 1.1902 | 3.1 | (2,0,-2,4) |
| 87.76 | 1.1122 | 7.6 | (4,0,-4,3) |
Energy Properties
Formation Energy/atom
-0.30253
eV/atom
Energy/atom
-29.50401
eV/atom
Energy above Hull
0.1013
eV/atom
Uncorrected Energy
-4.3526
eV/atom
Volume/atom
25.21
ų
c/a Ratio
0.7825
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0450
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000220
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Tm · 0.750
Element Family
N/A
Solute Fraction
0.250
Interstitial Fraction
0.000
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.654
Family
Binary Alloy
Matrix Element
Tm · 0.750
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-982016
Reference Citation
The crystal structure and related material properties of Tm3Ga were obtained from the Materials Project database (MP-ID: mp-982016, 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_Tm3Ga
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.67620960
_cell_length_b 6.67620960
_cell_length_c 5.22380600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999604
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tm3Ga
_chemical_formula_sum 'Tm6 Ga2'
_cell_volume 201.64042997
_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
Tm Tm0 1 0.17352200 0.34704400 0.25000000 1.0
Tm Tm1 1 0.65295600 0.82647800 0.25000000 1.0
Tm Tm2 1 0.17352200 0.82647800 0.25000000 1.0
Tm Tm3 1 0.82647800 0.65295600 0.75000000 1.0
Tm Tm4 1 0.34704400 0.17352200 0.75000000 1.0
Tm Tm5 1 0.82647800 0.17352200 0.75000000 1.0
Ga Ga6 1 0.33333300 0.66666700 0.75000000 1.0
Ga Ga7 1 0.66666700 0.33333300 0.25000000 1.0
