Basic Information
Formula
TmInAu
MP-ID
mp-1092318
Elements
3
Sites
9
Density
12.0443
g/cm³
Volume
198.83
ų
Cell a
7.6030
Å
Cell b
7.6030
Å
Cell c
3.9717
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
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 |
|---|---|---|---|
| 23.40 | 3.8015 | 7.5 | (1,-2,1,0) |
| 23.40 | 3.8015 | 15.0 | (2,-1,-1,0) |
| 26.20 | 3.4009 | 17.2 | (1,0,-1,1) |
| 27.08 | 3.2922 | 4.7 | (2,-2,0,0) |
| 27.08 | 3.2922 | 2.3 | (2,0,-2,0) |
| 32.61 | 2.7463 | 42.4 | (1,-2,1,1) |
| 32.61 | 2.7463 | 84.7 | (2,-1,-1,1) |
| 35.41 | 2.5346 | 100.0 | (2,-2,0,1) |
| 35.41 | 2.5346 | 50.0 | (2,0,-2,1) |
| 36.09 | 2.4887 | 15.8 | (2,-3,1,0) |
| 36.09 | 2.4887 | 15.8 | (3,-2,-1,0) |
| 36.09 | 2.4887 | 15.8 | (3,-1,-2,0) |
| 41.13 | 2.1948 | 52.4 | (3,-3,0,0) |
| 41.13 | 2.1948 | 26.2 | (3,0,-3,0) |
| 42.88 | 2.1089 | 19.4 | (2,-3,1,1) |
| 42.88 | 2.1089 | 19.4 | (3,-2,-1,1) |
| 42.88 | 2.1089 | 19.4 | (3,-1,-2,1) |
| 45.69 | 1.9859 | 40.3 | (0,0,0,2) |
| 47.86 | 1.9008 | 4.1 | (2,-4,2,0) |
| 47.86 | 1.9008 | 8.3 | (4,-2,-2,0) |
| 49.94 | 1.8262 | 5.0 | (3,-4,1,0) |
| 49.94 | 1.8262 | 5.0 | (4,-3,-1,0) |
| 49.94 | 1.8262 | 5.0 | (4,-1,-3,0) |
| 51.95 | 1.7602 | 3.9 | (1,1,-2,2) |
Energy Properties
Formation Energy/atom
-0.85292
eV/atom
Energy/atom
-36.94779
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-36.9478
eV/atom
Volume/atom
22.09
ų
c/a Ratio
0.5224
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
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
1.9810
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
8.111%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.5294
smaller = more stable mixing
VEC
9.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-5.509
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-1092318
Reference Citation
The crystal structure and related material properties of TmInAu were obtained from the Materials Project database (MP-ID: mp-1092318, 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_TmInAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.60299472
_cell_length_b 7.60299852
_cell_length_c 3.97173729
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001237
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmInAu
_chemical_formula_sum 'Tm3 In3 Au3'
_cell_volume 198.82943895
_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 0.40425358 0.40425358 0.50000000 1.0
Tm Tm1 1 0.59574642 1.00000000 0.50000000 1.0
Tm Tm2 1 0.00000000 0.59574642 0.50000000 1.0
In In3 1 0.73913097 0.73913097 0.00000000 1.0
In In4 1 0.26086903 0.00000000 0.00000000 1.0
In In5 1 1.00000000 0.26086903 0.00000000 1.0
Au Au6 1 0.66666700 0.33333300 -0.00000000 1.0
Au Au7 1 0.33333300 0.66666700 0.00000000 1.0
Au Au8 1 -0.00000000 -0.00000000 0.50000000 1.0
