Basic Information
Formula
TmInNi
MP-ID
mp-1101052
Elements
3
Sites
9
Density
9.5759
g/cm³
Volume
178.15
ų
Cell a
3.6615
Å
Cell b
7.4794
Å
Cell c
7.5035
Å
α Angle
119.89
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P-62m
Point Group
-6m2
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 |
|---|---|---|---|
| 23.72 | 3.7517 | 9.7 | (0,1,-2) |
| 23.79 | 3.7397 | 4.9 | (0,2,-1) |
| 24.31 | 3.6615 | 1.2 | (1,0,0) |
| 27.42 | 3.2526 | 4.8 | (0,0,2) |
| 27.51 | 3.2421 | 9.4 | (0,2,-2) |
| 27.96 | 3.1908 | 1.9 | (1,0,1) |
| 27.99 | 3.1883 | 3.8 | (1,1,-1) |
| 34.22 | 2.6204 | 100.0 | (1,1,-2) |
| 34.27 | 2.6163 | 50.2 | (1,2,-1) |
| 36.56 | 2.4576 | 26.6 | (0,1,-3) |
| 36.62 | 2.4542 | 26.9 | (0,2,-3) |
| 36.70 | 2.4486 | 26.3 | (0,3,-2) |
| 36.97 | 2.4317 | 35.9 | (1,0,2) |
| 37.04 | 2.4273 | 70.9 | (1,2,-2) |
| 41.65 | 2.1684 | 12.5 | (0,0,3) |
| 41.79 | 2.1614 | 25.1 | (0,3,-3) |
| 44.39 | 2.0406 | 4.6 | (1,1,-3) |
| 44.44 | 2.0386 | 4.6 | (1,2,-3) |
| 44.51 | 2.0354 | 4.6 | (1,3,-2) |
| 48.53 | 1.8759 | 1.6 | (0,2,-4) |
| 49.81 | 1.8308 | 26.7 | (2,0,0) |
| 50.60 | 1.8038 | 8.4 | (0,1,-4) |
| 50.71 | 1.8002 | 8.2 | (0,3,-4) |
| 50.81 | 1.7971 | 8.3 | (0,4,-3) |
Energy Properties
Formation Energy/atom
-0.49496
eV/atom
Energy/atom
-4.83556
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-4.8356
eV/atom
Volume/atom
19.79
ų
c/a Ratio
2.0493
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0149
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000080
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Tm · 0.333
Element Family
Lanthanide
Solute Fraction
0.667
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0986
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.1339
J/mol·K
Ω Parameter
1.2380
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
14.418%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2855
smaller = more stable mixing
VEC
8.667
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-9.778
kJ/mol; negative = exothermic mixing
Entropy Norm
1.0000
SS Former
0
Phase Tendency
IM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1101052
Reference Citation
The crystal structure and related material properties of TmInNi were obtained from the Materials Project database (MP-ID: mp-1101052, 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_TmInNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.66150000
_cell_length_b 7.47936200
_cell_length_c 7.50351064
_cell_angle_alpha 119.89359608
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmInNi
_chemical_formula_sum 'Tm3 In3 Ni3'
_cell_volume 178.14899530
_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 0.50000000 0.40990900 0.00000000 1.0
Tm Tm1 1 0.50000000 0.58981700 0.58941100 1.0
Tm Tm2 1 0.50000000 0.00040600 0.41058900 1.0
In In3 1 0.00000000 0.74218400 0.00000000 1.0
In In4 1 0.00000000 0.25779600 0.25783100 1.0
In In5 1 0.00000000 0.99996500 0.74216900 1.0
Ni Ni6 1 0.00000000 0.66678700 0.33319500 1.0
Ni Ni7 1 0.00000000 0.33359200 0.66680500 1.0
Ni Ni8 1 0.50000000 0.99964500 0.00000000 1.0
