Tm20Si3GeSb8
High-Entropy Materials HEAMP-ID: mp-3293254 · Space group: Pm (#6)
Basic Information
Formula
Tm20Si3GeSb8
MP-ID
mp-3293254
Elements
4
Sites
32
Density
9.1452
g/cm³
Volume
818.85
ų
Cell a
7.8598
Å
Cell b
8.8971
Å
Cell c
11.7096
Å
α Angle
90.00
°
β Angle
89.98
°
γ Angle
90.00
°
Space Group
Pm
Point Group
m
Crystal System
Monoclinic
Bravais Lattice
mP
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 |
|---|---|---|---|
| 13.57 | 6.5269 | 4.1 | (1,0,1) |
| 13.57 | 6.5251 | 3.9 | (1,0,-1) |
| 15.04 | 5.8905 | 2.0 | (1,1,0) |
| 18.14 | 4.8908 | 3.0 | (0,1,2) |
| 24.21 | 3.6759 | 3.6 | (1,2,1) |
| 24.21 | 3.6756 | 3.7 | (1,2,-1) |
| 25.14 | 3.5421 | 9.8 | (0,2,2) |
| 25.93 | 3.4368 | 7.8 | (2,1,1) |
| 25.93 | 3.4363 | 8.3 | (2,1,-1) |
| 27.62 | 3.2295 | 25.7 | (1,2,2) |
| 27.62 | 3.2291 | 21.1 | (1,2,-2) |
| 29.15 | 3.0638 | 3.5 | (2,1,2) |
| 29.15 | 3.0631 | 2.1 | (2,1,-2) |
| 30.35 | 2.9452 | 2.3 | (2,2,0) |
| 30.54 | 2.9274 | 13.7 | (0,0,4) |
| 31.32 | 2.8564 | 100.0 | (2,2,1) |
| 31.32 | 2.8561 | 95.0 | (2,2,-1) |
| 32.19 | 2.7808 | 5.6 | (0,1,4) |
| 32.26 | 2.7747 | 39.4 | (1,3,0) |
| 32.32 | 2.7698 | 31.4 | (2,0,3) |
| 32.33 | 2.7690 | 33.4 | (2,0,-3) |
| 32.57 | 2.7489 | 83.6 | (1,2,3) |
| 32.58 | 2.7485 | 81.4 | (1,2,-3) |
| 32.64 | 2.7436 | 60.5 | (1,0,4) |
Energy Properties
Formation Energy/atom
-0.96483
eV/atom
Energy/atom
-30.59810
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-30.5981
eV/atom
Volume/atom
25.59
ų
c/a Ratio
1.4898
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
1.7679
μB
Mag. Ordering
FM
Mag. Sites
16
Magnetization/Volume
0.002160
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Tm · 0.625
Element Family
Lanthanide
Solute Fraction
0.375
Interstitial Fraction
0.094
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9705
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.0691
J/mol·K
Ω Parameter
13.7479
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
12.589%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3696
smaller = more stable mixing
VEC
9.875
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-0.915
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7001
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3293254
Reference Citation
The crystal structure and related material properties of Tm20Si3GeSb8 were obtained from the Materials Project database (MP-ID: mp-3293254, 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_Tm20Si3GeSb8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.85979875
_cell_length_b 8.89707876
_cell_length_c 11.70963141
_cell_angle_alpha 90.00000000
_cell_angle_beta 89.98278941
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tm20Si3GeSb8
_chemical_formula_sum 'Tm20 Si3 Ge1 Sb8'
_cell_volume 818.84568710
_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 0.81606987 0.94690403 0.06475354 1.0
Tm Tm1 1 0.31557914 0.05132078 0.43419095 1.0
Tm Tm2 1 0.18292080 0.44703387 0.93559617 1.0
Tm Tm3 1 0.68437349 0.55439463 0.56524863 1.0
Tm Tm4 1 0.18292080 0.05296613 0.93559617 1.0
Tm Tm5 1 0.68437349 0.94560537 0.56524863 1.0
Tm Tm6 1 0.81606987 0.55309597 0.06475354 1.0
Tm Tm7 1 0.31557914 0.44867922 0.43419095 1.0
Tm Tm8 1 0.53762333 0.25000000 0.99703156 1.0
Tm Tm9 1 0.03907983 0.75000000 0.50275857 1.0
Tm Tm10 1 0.46145258 0.75000000 0.00238576 1.0
Tm Tm11 1 0.96370879 0.25000000 0.49714288 1.0
Tm Tm12 1 0.16309692 0.75000000 0.21274368 1.0
Tm Tm13 1 0.66521051 0.25000000 0.28465502 1.0
Tm Tm14 1 0.83666684 0.25000000 0.78755148 1.0
Tm Tm15 1 0.33596014 0.75000000 0.71349167 1.0
Tm Tm16 1 0.63959594 0.75000000 0.29432890 1.0
Tm Tm17 1 0.13972681 0.25000000 0.20604300 1.0
Tm Tm18 1 0.35896945 0.25000000 0.70673529 1.0
Tm Tm19 1 0.86032214 0.75000000 0.79429252 1.0
Si Si20 1 0.91460737 0.25000000 0.02151878 1.0
Si Si21 1 0.41665405 0.75000000 0.48006194 1.0
Si Si22 1 0.08432610 0.75000000 0.97920418 1.0
Ge Ge23 1 0.58570940 0.25000000 0.52115986 1.0
Sb Sb24 1 0.93243150 0.98910358 0.32665457 1.0
Sb Sb25 1 0.43244876 0.01075015 0.17330166 1.0
Sb Sb26 1 0.06762712 0.48900301 0.67333961 1.0
Sb Sb27 1 0.56719421 0.51078630 0.82636382 1.0
Sb Sb28 1 0.06762712 0.01099699 0.67333961 1.0
Sb Sb29 1 0.56719421 0.98921370 0.82636382 1.0
Sb Sb30 1 0.93243150 0.51089642 0.32665457 1.0
Sb Sb31 1 0.43244876 0.48924985 0.17330166 1.0
