Tm15Sc5(GaBi2)4
High-Entropy Materials HEAMP-ID: mp-3295597 · Space group: P1 (#1)
Basic Information
Formula
Tm15Sc5(GaBi2)4
MP-ID
mp-3295597
Elements
4
Sites
32
Density
9.4280
g/cm³
Volume
829.48
ų
Cell a
7.8772
Å
Cell b
9.0518
Å
Cell c
11.6333
Å
α Angle
90.00
°
β Angle
90.06
°
γ Angle
90.02
°
Space Group
P1
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 |
|---|---|---|---|
| 7.60 | 11.6333 | 3.9 | (0,0,1) |
| 9.77 | 9.0518 | 2.5 | (0,1,0) |
| 11.23 | 7.8772 | 1.8 | (1,0,0) |
| 12.39 | 7.1439 | 4.3 | (0,1,1) |
| 13.57 | 6.5255 | 1.1 | (1,0,-1) |
| 13.58 | 6.5196 | 1.3 | (1,0,1) |
| 14.91 | 5.9434 | 1.1 | (1,-1,0) |
| 14.91 | 5.9410 | 1.1 | (1,1,0) |
| 15.23 | 5.8167 | 41.2 | (0,0,2) |
| 16.75 | 5.2926 | 4.0 | (1,1,-1) |
| 16.76 | 5.2911 | 2.1 | (1,-1,1) |
| 16.76 | 5.2894 | 2.3 | (1,1,1) |
| 18.96 | 4.6814 | 3.4 | (1,0,-2) |
| 18.97 | 4.6770 | 2.3 | (1,0,2) |
| 19.61 | 4.5259 | 23.8 | (0,2,0) |
| 21.37 | 4.1586 | 1.8 | (1,-1,-2) |
| 23.84 | 3.7317 | 2.8 | (2,0,-1) |
| 23.92 | 3.7195 | 14.2 | (1,-2,-1) |
| 23.93 | 3.7184 | 13.0 | (1,-2,1) |
| 23.93 | 3.7184 | 10.0 | (1,2,-1) |
| 23.94 | 3.7173 | 7.3 | (1,2,1) |
| 24.93 | 3.5720 | 4.6 | (0,2,-2) |
| 24.93 | 3.5720 | 7.7 | (0,2,2) |
| 24.98 | 3.5645 | 2.4 | (0,1,3) |
Energy Properties
Formation Energy/atom
-0.73127
eV/atom
Energy/atom
-35.03119
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-35.0312
eV/atom
Volume/atom
25.92
ų
c/a Ratio
1.4768
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
2.0221
μB
Mag. Ordering
FM
Mag. Sites
10
Magnetization/Volume
0.002440
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Tm · 0.469
Element Family
Lanthanide
Solute Fraction
0.531
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.2517
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
10.4068
J/mol·K
Ω Parameter
1.9515
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
7.856%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3333
smaller = more stable mixing
VEC
8.188
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-6.984
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9029
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3295597
Reference Citation
The crystal structure and related material properties of Tm15Sc5(GaBi2)4 were obtained from the Materials Project database (MP-ID: mp-3295597, 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_Tm15Sc5(GaBi2)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.87716683
_cell_length_b 9.05174696
_cell_length_c 11.63333232
_cell_angle_alpha 90.00013238
_cell_angle_beta 90.05601071
_cell_angle_gamma 90.02299876
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tm15Sc5(GaBi2)4
_chemical_formula_sum 'Tm15 Sc5 Ga4 Bi8'
_cell_volume 829.48080426
_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 0.34552014 0.24881238 0.29519694 1.0
Tm Tm1 1 0.65295254 0.75002999 0.70384862 1.0
Tm Tm2 1 0.15285527 0.75007394 0.79701741 1.0
Tm Tm3 1 0.84806569 0.24877130 0.20283576 1.0
Tm Tm4 1 0.17796157 0.24879589 0.78758368 1.0
Tm Tm5 1 0.82021356 0.74998867 0.21352799 1.0
Tm Tm6 1 0.32134521 0.75031645 0.28598942 1.0
Tm Tm7 1 0.67761045 0.24916638 0.71343286 1.0
Tm Tm8 1 0.81658408 0.94342693 0.94443857 1.0
Tm Tm9 1 0.31329270 0.94204575 0.55676527 1.0
Tm Tm10 1 0.81430695 0.55811300 0.94393250 1.0
Tm Tm11 1 0.68632657 0.05733164 0.44270786 1.0
Tm Tm12 1 0.18658404 0.44258379 0.05664578 1.0
Tm Tm13 1 0.68648146 0.44177936 0.44291848 1.0
Tm Tm14 1 0.31313764 0.55734510 0.55689885 1.0
Sc Sc15 1 0.03721954 0.24966161 0.51043193 1.0
Sc Sc16 1 0.96284642 0.74965446 0.48845607 1.0
Sc Sc17 1 0.46258115 0.75168089 0.01130199 1.0
Sc Sc18 1 0.53457264 0.24821343 0.98967596 1.0
Sc Sc19 1 0.18669905 0.06028770 0.05630782 1.0
Ga Ga20 1 0.40732977 0.24982915 0.53923467 1.0
Ga Ga21 1 0.59260697 0.74948191 0.46020930 1.0
Ga Ga22 1 0.09594935 0.75533423 0.04143876 1.0
Ga Ga23 1 0.91042822 0.24967998 0.96140109 1.0
Bi Bi24 1 0.05694757 0.00146744 0.32478191 1.0
Bi Bi25 1 0.94321753 0.99797512 0.67304142 1.0
Bi Bi26 1 0.44279998 0.99808884 0.82767478 1.0
Bi Bi27 1 0.94313166 0.50123341 0.67343268 1.0
Bi Bi28 1 0.55395588 0.00235257 0.17230661 1.0
Bi Bi29 1 0.05658615 0.49782375 0.32610270 1.0
Bi Bi30 1 0.55639424 0.49728227 0.17315908 1.0
Bi Bi31 1 0.44349600 0.50137367 0.82730426 1.0
