Basic Information
Formula
CsInI3
MP-ID
mp-998314
Elements
3
Sites
5
Density
4.5595
g/cm³
Volume
228.87
ų
Cell a
6.0966
Å
Cell b
6.1307
Å
Cell c
6.1235
Å
α Angle
89.99
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pm
Point Group
m
Crystal System
Monoclinic
Bravais Lattice
mP
Stability
No
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 |
|---|---|---|---|
| 14.45 | 6.1307 | 15.6 | (0,1,0) |
| 14.46 | 6.1235 | 15.5 | (0,0,1) |
| 14.53 | 6.0966 | 15.4 | (1,0,0) |
| 20.50 | 4.3330 | 7.9 | (0,1,1) |
| 20.50 | 4.3320 | 8.0 | (0,1,-1) |
| 20.55 | 4.3230 | 15.8 | (1,1,0) |
| 20.56 | 4.3204 | 15.9 | (1,0,1) |
| 25.22 | 3.5319 | 100.0 | (1,1,1) |
| 25.22 | 3.5313 | 100.0 | (1,1,-1) |
| 29.13 | 3.0654 | 88.4 | (0,2,0) |
| 29.17 | 3.0618 | 88.1 | (0,0,2) |
| 29.30 | 3.0483 | 87.2 | (2,0,0) |
| 32.67 | 2.7414 | 2.2 | (0,2,1) |
| 32.67 | 2.7408 | 2.2 | (0,2,-1) |
| 32.69 | 2.7394 | 2.3 | (0,1,2) |
| 32.70 | 2.7389 | 2.2 | (0,1,-2) |
| 32.70 | 2.7387 | 4.4 | (1,2,0) |
| 32.73 | 2.7361 | 4.3 | (1,0,2) |
| 32.81 | 2.7295 | 4.3 | (2,1,0) |
| 32.82 | 2.7289 | 4.2 | (2,0,1) |
| 35.92 | 2.5002 | 3.8 | (1,2,1) |
| 35.92 | 2.4998 | 3.8 | (1,2,-1) |
| 35.94 | 2.4988 | 3.8 | (1,1,2) |
| 35.95 | 2.4984 | 3.9 | (1,1,-2) |
Energy Properties
Formation Energy/atom
-1.15782
eV/atom
Energy/atom
-2.80565
eV/atom
Energy above Hull
0.0137
eV/atom
Uncorrected Energy
-25.3525
eV/atom
Volume/atom
45.77
ų
c/a Ratio
1.0044
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
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
I · 0.600
Element Family
Metalloid-Nonmetal
Solute Fraction
0.400
Interstitial Fraction
0.000
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
0.0000
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
27.445%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.7428
smaller = more stable mixing
VEC
3.800
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.000
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8650
SS Former
0
Phase Tendency
IM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-998314
Reference Citation
The crystal structure and related material properties of CsInI3 were obtained from the Materials Project database (MP-ID: mp-998314, 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_CsInI3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.09660249
_cell_length_b 6.13069460
_cell_length_c 6.12351000
_cell_angle_alpha 89.98627588
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsInI3
_chemical_formula_sum 'Cs1 In1 I3'
_cell_volume 228.87480142
_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 0.50000000 0.99327816 0.00050986 1.0
In In1 1 0.00000000 0.48510191 0.49588639 1.0
I I2 1 0.50000000 0.48709304 0.49463009 1.0
I I3 1 0.00000000 0.98703131 0.50274375 1.0
I I4 1 0.00000000 0.48749358 0.99623191 1.0
