RbIn3Sn
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-3201226 · Space group: I4mm (#107)
Basic Information
Formula
RbIn3Sn
MP-ID
mp-3201226
Elements
3
Sites
5
Density
5.7495
g/cm³
Volume
158.45
ų
Cell a
7.0705
Å
Cell b
7.0705
Å
Cell c
7.0705
Å
α Angle
137.67
°
β Angle
137.67
°
γ Angle
61.40
°
Space Group
I4mm
Point Group
4mm
Crystal System
Tetragonal
Bravais Lattice
tI
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 |
|---|---|---|---|
| 14.57 | 6.0795 | 22.4 | (1,1,-1) |
| 18.85 | 4.7072 | 23.1 | (1,0,0) |
| 24.66 | 3.6100 | 6.6 | (0,0,1) |
| 28.11 | 3.1743 | 63.2 | (2,1,-1) |
| 28.76 | 3.1040 | 31.5 | (1,1,0) |
| 28.76 | 3.1040 | 94.6 | (2,0,-1) |
| 29.38 | 3.0398 | 2.0 | (2,2,-2) |
| 35.16 | 2.5526 | 100.0 | (1,-1,1) |
| 38.24 | 2.3536 | 2.1 | (0,2,0) |
| 38.24 | 2.3536 | 6.2 | (2,0,-2) |
| 38.73 | 2.3252 | 71.8 | (2,2,-1) |
| 40.19 | 2.2439 | 6.2 | (2,-1,0) |
| 41.11 | 2.1955 | 16.8 | (3,2,-2) |
| 41.11 | 2.1955 | 16.8 | (3,2,-3) |
| 44.72 | 2.0265 | 3.4 | (3,3,-3) |
| 45.60 | 1.9892 | 25.1 | (2,1,0) |
| 45.60 | 1.9892 | 8.4 | (0,3,-2) |
| 46.45 | 1.9548 | 1.0 | (3,1,-1) |
| 46.45 | 1.9548 | 1.0 | (3,1,-3) |
| 50.57 | 1.8050 | 35.0 | (0,0,2) |
| 51.73 | 1.7671 | 10.6 | (3,3,-2) |
| 51.73 | 1.7671 | 3.5 | (3,3,-4) |
| 52.92 | 1.7303 | 2.3 | (3,-1,-1) |
| 54.44 | 1.6853 | 1.1 | (2,-1,1) |
Energy Properties
Formation Energy/atom
-0.25115
eV/atom
Energy/atom
-21.53372
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-21.5337
eV/atom
Volume/atom
31.69
ų
c/a Ratio
1.0000
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
In · 0.600
Element Family
PostTransition-Noble
Solute Fraction
0.400
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9503
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.9005
J/mol·K
Ω Parameter
6.9349
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
16.606%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4080
smaller = more stable mixing
VEC
2.800
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.480
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8650
SS Former
0
Phase Tendency
IM
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.534
Family
In-rich Multi-Component
Matrix Element
In · 0.600
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3201226
Reference Citation
The crystal structure and related material properties of RbIn3Sn were obtained from the Materials Project database (MP-ID: mp-3201226, 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
Loading 3D structure…
Style: Ball & Stick
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# generated using pymatgen
data_RbIn3Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.07050951
_cell_length_b 7.07050956
_cell_length_c 7.07050908
_cell_angle_alpha 137.67391274
_cell_angle_beta 137.67391842
_cell_angle_gamma 61.40277813
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbIn3Sn
_chemical_formula_sum 'Rb1 In3 Sn1'
_cell_volume 158.45272227
_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
Rb Rb0 1 0.99948828 0.99948828 0.00000000 1.0
In In1 1 0.37967016 0.37967016 1.00000000 1.0
In In2 1 0.75196467 0.25196467 0.50000000 1.0
In In3 1 0.25196467 0.75196467 0.50000000 1.0
Sn Sn4 1 0.61691123 0.61691123 0.00000000 1.0
