LiSn5Rh3
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-638141 · Space group: Pbcm (#57)
Basic Information
Formula
LiSn5Rh3
MP-ID
mp-638141
Elements
3
Sites
36
Density
8.8037
g/cm³
Volume
685.97
ų
Cell a
5.4454
Å
Cell b
9.7895
Å
Cell c
12.8683
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pbcm
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
oP
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 |
|---|---|---|---|
| 13.76 | 6.4341 | 17.2 | (0,0,2) |
| 18.65 | 4.7587 | 15.7 | (1,1,0) |
| 19.89 | 4.4633 | 25.1 | (1,1,1) |
| 21.38 | 4.1566 | 26.6 | (1,0,2) |
| 22.83 | 3.8956 | 8.1 | (0,2,2) |
| 23.25 | 3.8260 | 4.5 | (1,1,2) |
| 24.45 | 3.6403 | 1.5 | (1,2,0) |
| 25.43 | 3.5028 | 25.0 | (1,2,1) |
| 27.65 | 3.2260 | 34.6 | (0,2,3) |
| 27.73 | 3.2171 | 2.6 | (0,0,4) |
| 28.00 | 3.1861 | 26.3 | (1,1,3) |
| 31.97 | 2.7991 | 10.9 | (1,3,0) |
| 32.25 | 2.7755 | 39.5 | (1,2,3) |
| 32.32 | 2.7698 | 65.7 | (1,0,4) |
| 32.74 | 2.7351 | 29.8 | (1,3,1) |
| 32.90 | 2.7227 | 2.2 | (2,0,0) |
| 33.33 | 2.6884 | 1.8 | (0,2,4) |
| 33.63 | 2.6652 | 22.5 | (1,1,4) |
| 34.18 | 2.6231 | 74.2 | (2,1,0) |
| 34.91 | 2.5703 | 2.2 | (2,1,1) |
| 34.96 | 2.5667 | 12.5 | (1,3,2) |
| 36.72 | 2.4474 | 15.0 | (0,4,0) |
| 37.01 | 2.4290 | 40.5 | (2,1,2) |
| 37.30 | 2.4106 | 5.3 | (1,2,4) |
Energy Properties
Formation Energy/atom
-0.48028
eV/atom
Energy/atom
-5.37469
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-22.5305
eV/atom
Volume/atom
19.05
ų
c/a Ratio
2.3632
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0000
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Sn · 0.556
Element Family
PostTransition-Noble
Solute Fraction
0.444
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9369
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.7893
J/mol·K
Ω Parameter
0.5527
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
5.568%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3753
smaller = more stable mixing
VEC
5.333
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-15.173
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8528
SS Former
0
Phase Tendency
IM
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.728
Family
Sn-rich Multi-Component
Matrix Element
Sn · 0.556
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-638141
Reference Citation
The crystal structure and related material properties of LiSn5Rh3 were obtained from the Materials Project database (MP-ID: mp-638141, 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_LiSn5Rh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.44537404
_cell_length_b 9.78945598
_cell_length_c 12.86827055
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiSn5Rh3
_chemical_formula_sum 'Li4 Sn20 Rh12'
_cell_volume 685.97210832
_cell_formula_units_Z 4
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
Li Li0 1 0.59552928 0.10919577 0.25000000 1.0
Li Li1 1 0.59552928 0.39080423 0.75000000 1.0
Li Li2 1 0.40447072 0.60919577 0.25000000 1.0
Li Li3 1 0.40447072 0.89080423 0.75000000 1.0
Sn Sn4 1 0.86684889 0.12631752 0.06324550 1.0
Sn Sn5 1 0.62520431 0.82563321 0.11229441 1.0
Sn Sn6 1 0.13315111 0.87368248 0.56324550 1.0
Sn Sn7 1 0.62520431 0.67436679 0.61229441 1.0
Sn Sn8 1 0.86684889 0.12631752 0.43675450 1.0
Sn Sn9 1 0.13315111 0.62631752 0.06324550 1.0
Sn Sn10 1 0.37479569 0.32563321 0.11229441 1.0
Sn Sn11 1 0.62520431 0.82563321 0.38770559 1.0
Sn Sn12 1 0.13315111 0.87368248 0.93675450 1.0
Sn Sn13 1 0.37479569 0.17436679 0.88770559 1.0
Sn Sn14 1 0.62520431 0.67436679 0.88770559 1.0
Sn Sn15 1 0.37479569 0.32563321 0.38770559 1.0
Sn Sn16 1 0.37479569 0.17436679 0.61229441 1.0
Sn Sn17 1 0.86684889 0.37368248 0.93675450 1.0
Sn Sn18 1 0.84037758 0.42543047 0.25000000 1.0
Sn Sn19 1 0.15962242 0.57456953 0.75000000 1.0
Sn Sn20 1 0.13315111 0.62631752 0.43675450 1.0
Sn Sn21 1 0.84037758 0.07456953 0.75000000 1.0
Sn Sn22 1 0.15962242 0.92543047 0.25000000 1.0
Sn Sn23 1 0.86684889 0.37368248 0.56324550 1.0
Rh Rh24 1 0.64701722 0.55213701 0.42210947 1.0
Rh Rh25 1 0.35298278 0.44786299 0.92210947 1.0
Rh Rh26 1 0.64701722 0.55213701 0.07789053 1.0
Rh Rh27 1 0.64701722 0.94786299 0.92210947 1.0
Rh Rh28 1 0.09492053 0.30368296 0.75000000 1.0
Rh Rh29 1 0.35298278 0.05213701 0.07789053 1.0
Rh Rh30 1 0.35298278 0.05213701 0.42210947 1.0
Rh Rh31 1 0.64701722 0.94786299 0.57789053 1.0
Rh Rh32 1 0.90507947 0.80368296 0.75000000 1.0
Rh Rh33 1 0.90507947 0.69631704 0.25000000 1.0
Rh Rh34 1 0.35298278 0.44786299 0.57789053 1.0
Rh Rh35 1 0.09492053 0.19631704 0.25000000 1.0
