Basic Information
Formula
TmGa2Ni
MP-ID
mp-1025504
Elements
3
Sites
8
Density
9.2689
g/cm³
Volume
131.52
ų
Cell a
4.0742
Å
Cell b
5.3349
Å
Cell c
6.5581
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
112.68
°
Space Group
Cmcm
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
oC
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 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 22.59 | 3.9368 | 17.0 | (0,1,1) |
| 23.60 | 3.7699 | 14.6 | (1,-1,0) |
| 23.67 | 3.7592 | 14.7 | (1,0,0) |
| 27.20 | 3.2791 | 26.6 | (0,0,2) |
| 27.29 | 3.2684 | 9.1 | (1,-1,1) |
| 27.35 | 3.2614 | 8.8 | (1,0,1) |
| 32.82 | 2.7290 | 10.9 | (0,1,2) |
| 35.04 | 2.5607 | 13.2 | (1,-2,0) |
| 35.18 | 2.5507 | 13.7 | (1,1,0) |
| 36.31 | 2.4741 | 50.9 | (1,-1,-2) |
| 36.31 | 2.4741 | 50.9 | (1,-1,2) |
| 36.36 | 2.4711 | 100.0 | (1,0,2) |
| 36.51 | 2.4612 | 18.4 | (0,2,0) |
| 37.71 | 2.3853 | 87.5 | (1,-2,1) |
| 37.85 | 2.3772 | 43.4 | (1,1,1) |
| 37.85 | 2.3772 | 43.4 | (1,1,-1) |
| 39.09 | 2.3043 | 40.9 | (0,2,1) |
| 39.09 | 2.3043 | 40.9 | (0,2,-1) |
| 44.47 | 2.0371 | 72.2 | (2,-1,0) |
| 44.91 | 2.0182 | 13.2 | (1,-2,2) |
| 45.03 | 2.0133 | 12.8 | (1,1,2) |
| 45.40 | 1.9979 | 47.7 | (0,1,3) |
| 46.11 | 1.9684 | 7.5 | (0,2,2) |
| 48.12 | 1.8911 | 2.7 | (1,-1,-3) |
Energy Properties
Formation Energy/atom
-0.65553
eV/atom
Energy/atom
-4.73523
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-18.2025
eV/atom
Volume/atom
16.44
ų
c/a Ratio
1.6097
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
100.012
GPa
GVRH
56.193
GPa
Young's Modulus E
141.987
GPa
Poisson Ratio ν
0.263
Pugh Ratio K/G
1.780
Vickers Hardness Est.
7.756
GPa
Ductility
Brittle
Anisotropy
0.620
Lame λ
62.550
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ga · 0.500
Element Family
PostTransition-Noble
Solute Fraction
0.500
Interstitial Fraction
0.000
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.6200
Homogeneous Poisson ν
0.2630
Debye Temperature
393.6
K
Sound Velocity
2,737.9
m/s
Homogeneity
0.2630
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1025504
Reference Citation
The crystal structure and related material properties of TmGa2Ni were obtained from the Materials Project database (MP-ID: mp-1025504, 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_TmGa2Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.07422523
_cell_length_b 5.33488399
_cell_length_c 6.55813478
_cell_angle_alpha 89.99999379
_cell_angle_beta 89.99999924
_cell_angle_gamma 112.67872242
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmGa2Ni
_chemical_formula_sum 'Tm2 Ga4 Ni2'
_cell_volume 131.52311544
_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 0.42689855 0.85298097 0.25000002 1.0
Tm Tm1 1 0.57301396 0.14690330 0.74999998 1.0
Ga Ga2 1 0.14312825 0.28439509 0.05391209 1.0
Ga Ga3 1 0.85690320 0.71562018 0.94605120 1.0
Ga Ga4 1 0.85690323 0.71562024 0.55394883 1.0
Ga Ga5 1 0.14312823 0.28439503 0.44608791 1.0
Ni Ni6 1 0.71098602 0.41904687 0.25000003 1.0
Ni Ni7 1 0.28903855 0.58103832 0.74999994 1.0
