Tm2Sc2(Ga8Pt3)3
高熵材料 HEAMP-ID: mp-3293257 · Space group: P-1 (#2)
Basic Information
Formula
Tm2Sc2(Ga8Pt3)3
MP-ID
mp-3293257
Elements
4
Sites
37
Density
10.3556
g/cm³
Volume
618.46
ų
Cell a
7.4502
Å
Cell b
7.4364
Å
Cell c
13.1185
Å
α Angle
84.62
°
β Angle
79.21
°
γ Angle
60.03
°
Space Group
P-1
Point Group
-1
Crystal System
Triclinic
Bravais Lattice
aP
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 |
|---|---|---|---|
| 13.74 | 6.4432 | 2.0 | (0,0,2) |
| 13.75 | 6.4419 | 3.8 | (0,1,0) |
| 13.91 | 6.3678 | 1.2 | (1,0,0) |
| 13.93 | 6.3591 | 2.9 | (1,1,0) |
| 14.48 | 6.1180 | 2.6 | (1,0,1) |
| 14.49 | 6.1112 | 3.8 | (1,1,1) |
| 15.38 | 5.7627 | 3.2 | (0,1,1) |
| 16.50 | 5.3721 | 3.1 | (1,0,-1) |
| 16.52 | 5.3663 | 1.3 | (1,1,-1) |
| 17.92 | 4.9498 | 3.0 | (1,0,2) |
| 19.49 | 4.5549 | 1.6 | (0,1,-2) |
| 20.68 | 4.2955 | 73.9 | (0,0,3) |
| 21.17 | 4.1972 | 2.6 | (1,1,-2) |
| 24.01 | 3.7072 | 42.3 | (2,1,1) |
| 24.01 | 3.7065 | 41.5 | (1,-1,0) |
| 24.04 | 3.7014 | 41.3 | (1,2,0) |
| 24.32 | 3.6592 | 1.9 | (2,1,0) |
| 24.35 | 3.6551 | 1.9 | (1,-1,1) |
| 24.38 | 3.6507 | 1.9 | (1,2,1) |
| 24.91 | 3.5743 | 1.9 | (0,1,3) |
| 25.63 | 3.4758 | 7.1 | (1,-1,-1) |
| 25.65 | 3.4734 | 7.2 | (2,1,2) |
| 25.66 | 3.4712 | 7.4 | (1,2,-1) |
| 27.69 | 3.2216 | 8.8 | (0,0,4) |
Energy Properties
Formation Energy/atom
-0.72697
eV/atom
Energy/atom
-23.18792
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-23.1879
eV/atom
Volume/atom
16.72
ų
c/a Ratio
1.7608
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0006
μB
Mag. Ordering
NM
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
Ga · 0.649
Element Family
PostTransition-Noble
Solute Fraction
0.351
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9401
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.8158
J/mol·K
Ω Parameter
0.3304
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
7.468%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2794
smaller = more stable mixing
VEC
5.243
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-21.035
kJ/mol; negative = exothermic mixing
Entropy Norm
0.6781
SS Former
0
Phase Tendency
AM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3293257
Reference Citation
The crystal structure and related material properties of Tm2Sc2(Ga8Pt3)3 were obtained from the Materials Project database (MP-ID: mp-3293257, 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_Tm2Sc2(Ga8Pt3)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.45015168
_cell_length_b 7.43635769
_cell_length_c 13.11848051
_cell_angle_alpha 84.61780512
_cell_angle_beta 79.20815023
_cell_angle_gamma 60.02765439
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tm2Sc2(Ga8Pt3)3
_chemical_formula_sum 'Tm2 Sc2 Ga24 Pt9'
_cell_volume 618.45880156
_cell_formula_units_Z 1
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 0.39492216 0.16620249 0.80978893 1.0
Tm Tm1 1 0.60507784 0.83379751 0.19021107 1.0
Sc Sc2 1 0.73037328 0.49937011 0.80950476 1.0
Sc Sc3 1 0.26962672 0.50062989 0.19049524 1.0
Ga Ga4 1 0.68457774 0.82969318 0.93684204 1.0
Ga Ga5 1 0.31542226 0.17030682 0.06315796 1.0
Ga Ga6 1 0.14631061 0.83396741 0.56040428 1.0
Ga Ga7 1 0.85368939 0.16603259 0.43959572 1.0
Ga Ga8 1 0.47956968 0.16739838 0.55723518 1.0
Ga Ga9 1 0.52043032 0.83260162 0.44276482 1.0
Ga Ga10 1 0.22093592 0.16918423 0.32229947 1.0
Ga Ga11 1 0.77906408 0.83081577 0.67770053 1.0
Ga Ga12 1 0.43869795 0.50447328 0.67777409 1.0
Ga Ga13 1 0.56130205 0.49552672 0.32222591 1.0
Ga Ga14 1 0.10394516 0.16455929 0.67807361 1.0
Ga Ga15 1 0.89605484 0.83544071 0.32192639 1.0
Ga Ga16 1 0.36091110 0.49620398 0.93775352 1.0
Ga Ga17 1 0.63908890 0.50379602 0.06224648 1.0
Ga Ga18 1 0.01607468 0.17336508 0.93993531 1.0
Ga Ga19 1 0.98392532 0.82663492 0.06006469 1.0
Ga Ga20 1 0.18647038 0.49940151 0.44181135 1.0
Ga Ga21 1 0.81352962 0.50059849 0.55818865 1.0
Ga Ga22 1 0.73398128 0.16748099 0.18207077 1.0
Ga Ga23 1 0.26601872 0.83251901 0.81792923 1.0
Ga Ga24 1 0.05848148 0.62981297 0.81722608 1.0
Ga Ga25 1 0.94151852 0.37018703 0.18277392 1.0
Ga Ga26 1 0.85431773 0.04228038 0.81707706 1.0
Ga Ga27 1 0.14568227 0.95771962 0.18292294 1.0
Pt Pt28 1 0.12100448 0.49221083 0.64011951 1.0
Pt Pt29 1 0.87899552 0.50778917 0.35988049 1.0
Pt Pt30 1 0.66185391 0.16695368 0.99992033 1.0
Pt Pt31 1 0.33814609 0.83304632 0.00007967 1.0
Pt Pt32 1 0.53994000 0.16548181 0.35923839 1.0
Pt Pt33 1 0.46006000 0.83451819 0.64076161 1.0
Pt Pt34 1 0.77866776 0.17351791 0.63851874 1.0
Pt Pt35 1 0.22133224 0.82648209 0.36148126 1.0
Pt Pt36 1 0.00000000 0.50000000 0.00000000 1.0
