CsIn3Sn
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-3202582 · Space group: I4mm (#107)
Basic Information
Formula
CsIn3Sn
MP-ID
mp-3202582
Elements
3
Sites
5
Density
6.0074
g/cm³
Volume
164.76
ų
Cell a
7.1144
Å
Cell b
7.1144
Å
Cell c
7.1144
Å
α Angle
137.12
°
β Angle
137.12
°
γ Angle
62.26
°
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 |
|---|---|---|---|
| 14.55 | 6.0900 | 7.1 | (1,1,-1) |
| 18.55 | 4.7835 | 3.5 | (1,0,0) |
| 24.20 | 3.6780 | 9.3 | (0,0,1) |
| 27.88 | 3.2004 | 59.2 | (2,1,-1) |
| 28.35 | 3.1484 | 100.0 | (1,1,0) |
| 29.33 | 3.0450 | 2.7 | (2,2,-2) |
| 34.49 | 2.6007 | 76.0 | (1,-1,1) |
| 37.61 | 2.3918 | 1.4 | (2,0,0) |
| 37.61 | 2.3918 | 1.4 | (0,2,0) |
| 38.38 | 2.3455 | 36.5 | (2,2,-1) |
| 40.91 | 2.2060 | 26.6 | (3,2,-2) |
| 44.64 | 2.0300 | 1.1 | (3,3,-3) |
| 44.91 | 2.0183 | 32.1 | (2,1,0) |
| 45.89 | 1.9776 | 1.4 | (3,1,-1) |
| 45.89 | 1.9776 | 1.4 | (1,3,-1) |
| 49.57 | 1.8390 | 26.8 | (0,0,2) |
| 51.41 | 1.7773 | 13.7 | (3,3,-2) |
| 51.94 | 1.7605 | 1.0 | (1,1,1) |
| 54.55 | 1.6823 | 22.9 | (3,2,-1) |
| 57.60 | 1.6002 | 1.9 | (4,2,-2) |
| 57.83 | 1.5945 | 3.8 | (3,0,0) |
| 57.83 | 1.5945 | 3.8 | (0,3,0) |
| 58.09 | 1.5879 | 12.8 | (2,0,1) |
| 58.09 | 1.5879 | 12.8 | (0,2,1) |
Energy Properties
Formation Energy/atom
-0.25035
eV/atom
Energy/atom
-23.76843
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-23.7684
eV/atom
Volume/atom
32.95
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
6.8991
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
21.542%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4198
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-3202582
Reference Citation
The crystal structure and related material properties of CsIn3Sn were obtained from the Materials Project database (MP-ID: mp-3202582, 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_CsIn3Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.11441755
_cell_length_b 7.11441750
_cell_length_c 7.11441748
_cell_angle_alpha 137.11641886
_cell_angle_beta 137.11641337
_cell_angle_gamma 62.25897894
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsIn3Sn
_chemical_formula_sum 'Cs1 In3 Sn1'
_cell_volume 164.76301831
_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
Cs Cs0 1 0.99912240 0.99912240 0.00000000 1.0
In In1 1 0.37783947 0.37783947 1.00000000 1.0
In In2 1 0.75190855 0.25190855 0.50000000 1.0
In In3 1 0.25190855 0.75190855 0.50000000 1.0
Sn Sn4 1 0.61922203 0.61922203 0.00000000 1.0
