Basic Information
Formula
TmGa2Ni3
MP-ID
mp-1106118
Elements
3
Sites
18
Density
9.0880
g/cm³
Volume
265.56
ų
Cell a
8.8833
Å
Cell b
8.8833
Å
Cell c
3.8858
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
Yes
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 |
|---|---|---|---|
| 19.99 | 4.4417 | 4.6 | (2,-1,-1,0) |
| 25.68 | 3.4685 | 42.3 | (1,0,-1,1) |
| 30.57 | 2.9246 | 7.1 | (2,-1,-1,1) |
| 30.75 | 2.9077 | 1.3 | (3,-1,-2,0) |
| 32.76 | 2.7337 | 48.0 | (2,0,-2,1) |
| 34.99 | 2.5644 | 69.8 | (3,0,-3,0) |
| 38.68 | 2.3281 | 74.2 | (3,-1,-2,1) |
| 40.62 | 2.2208 | 61.9 | (4,-2,-2,0) |
| 42.22 | 2.1403 | 100.0 | (3,0,-3,1) |
| 46.75 | 1.9429 | 45.2 | (0,0,0,2) |
| 47.13 | 1.9281 | 39.0 | (4,-2,-2,1) |
| 47.26 | 1.9233 | 1.1 | (4,0,-4,0) |
| 48.69 | 1.8703 | 10.1 | (4,-1,-3,1) |
| 51.33 | 1.7801 | 1.1 | (2,-1,-1,2) |
| 51.80 | 1.7649 | 3.0 | (3,2,-5,0) |
| 51.80 | 1.7649 | 1.5 | (5,-2,-3,0) |
| 53.13 | 1.7237 | 5.2 | (4,0,-4,1) |
| 54.67 | 1.6788 | 1.5 | (5,-1,-4,0) |
| 57.34 | 1.6069 | 10.0 | (5,-2,-3,1) |
| 59.71 | 1.5486 | 30.1 | (3,0,-3,2) |
| 60.03 | 1.5411 | 1.9 | (5,-1,-4,1) |
| 62.76 | 1.4806 | 15.1 | (6,-3,-3,0) |
| 63.63 | 1.4623 | 21.0 | (2,2,-4,2) |
| 63.63 | 1.4623 | 10.5 | (4,-2,-2,2) |
Energy Properties
Formation Energy/atom
-0.55226
eV/atom
Energy/atom
-5.19877
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-5.1988
eV/atom
Volume/atom
14.75
ų
c/a Ratio
0.4374
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0118
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000040
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ni · 0.500
Element Family
3d-TM
Solute Fraction
0.500
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0114
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.4088
J/mol·K
Ω Parameter
0.7997
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
13.256%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2353
smaller = more stable mixing
VEC
8.167
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-13.333
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9206
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1106118
Reference Citation
The crystal structure and related material properties of TmGa2Ni3 were obtained from the Materials Project database (MP-ID: mp-1106118, 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_TmGa2Ni3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.88329000
_cell_length_b 8.88329017
_cell_length_c 3.88581400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999938
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmGa2Ni3
_chemical_formula_sum 'Tm3 Ga6 Ni9'
_cell_volume 265.55857612
_cell_formula_units_Z 3
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 0.00000000 0.00000000 0.00000000 1.0
Tm Tm1 1 0.66666700 0.33333300 0.50000000 1.0
Tm Tm2 1 0.33333300 0.66666700 0.50000000 1.0
Ga Ga3 1 0.68302400 0.68302400 0.50000000 1.0
Ga Ga4 1 0.31697600 0.00000000 0.50000000 1.0
Ga Ga5 1 0.00000000 0.31697600 0.50000000 1.0
Ga Ga6 1 0.31697600 0.31697600 0.50000000 1.0
Ga Ga7 1 0.68302400 0.00000000 0.50000000 1.0
Ga Ga8 1 0.00000000 0.68302400 0.50000000 1.0
Ni Ni9 1 0.50000000 0.50000000 0.00000000 1.0
Ni Ni10 1 0.50000000 0.00000000 0.00000000 1.0
Ni Ni11 1 0.00000000 0.50000000 0.00000000 1.0
Ni Ni12 1 0.81911400 0.18088600 0.00000000 1.0
Ni Ni13 1 0.81911400 0.63822700 0.00000000 1.0
Ni Ni14 1 0.36177300 0.18088600 0.00000000 1.0
Ni Ni15 1 0.18088600 0.81911400 0.00000000 1.0
Ni Ni16 1 0.63822700 0.81911400 0.00000000 1.0
Ni Ni17 1 0.18088600 0.36177300 0.00000000 1.0
