Basic Information
Formula
RbInCl3
MP-ID
mp-998753
Elements
3
Sites
10
Density
3.1574
g/cm³
Volume
322.54
ų
Cell a
7.6970
Å
Cell b
7.6970
Å
Cell c
7.6970
Å
α Angle
60.01
°
β Angle
60.01
°
γ Angle
60.01
°
Space Group
R3c
Point Group
3m
Crystal System
Trigonal
Bravais Lattice
hR
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 |
|---|---|---|---|
| 16.28 | 5.4432 | 30.3 | (1,1,0) |
| 23.11 | 3.8493 | 76.0 | (1,0,-1) |
| 23.11 | 3.8485 | 82.0 | (2,1,1) |
| 27.17 | 3.2824 | 6.0 | (2,1,0) |
| 27.17 | 3.2824 | 3.0 | (1,0,2) |
| 28.40 | 3.1429 | 7.1 | (2,0,0) |
| 28.41 | 3.1419 | 3.4 | (2,2,2) |
| 32.91 | 2.7216 | 100.0 | (2,2,0) |
| 35.96 | 2.4978 | 1.0 | (2,-1,0) |
| 35.96 | 2.4978 | 2.0 | (2,0,-1) |
| 36.92 | 2.4345 | 5.7 | (2,1,-1) |
| 36.93 | 2.4341 | 14.2 | (3,2,1) |
| 40.59 | 2.2224 | 26.6 | (2,-1,-1) |
| 40.60 | 2.2223 | 41.4 | (3,1,0) |
| 40.61 | 2.2218 | 17.9 | (3,3,2) |
| 43.18 | 2.0951 | 1.7 | (3,2,0) |
| 47.22 | 1.9247 | 28.9 | (2,0,-2) |
| 47.24 | 1.9242 | 31.4 | (4,2,2) |
| 49.53 | 1.8403 | 3.8 | (2,1,-2) |
| 50.28 | 1.8146 | 3.9 | (3,0,-1) |
| 50.29 | 1.8144 | 1.6 | (3,3,0) |
| 50.30 | 1.8140 | 4.2 | (4,3,3) |
| 53.21 | 1.7214 | 14.9 | (3,2,-1) |
| 53.22 | 1.7212 | 17.0 | (4,3,1) |
Energy Properties
Formation Energy/atom
-1.73656
eV/atom
Energy/atom
-3.59363
eV/atom
Energy above Hull
0.0325
eV/atom
Uncorrected Energy
-3.2252
eV/atom
Volume/atom
32.25
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
0.0002
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
Cl · 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
38.426%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.9605
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-998753
Reference Citation
The crystal structure and related material properties of RbInCl3 were obtained from the Materials Project database (MP-ID: mp-998753, 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_RbInCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.69696177
_cell_length_b 7.69696177
_cell_length_c 7.69696123
_cell_angle_alpha 60.01451065
_cell_angle_beta 60.01451065
_cell_angle_gamma 60.01451179
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbInCl3
_chemical_formula_sum 'Rb2 In2 Cl6'
_cell_volume 322.54165229
_cell_formula_units_Z 2
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 0.73239300 0.73239300 0.73239300 1.0
Rb Rb1 1 0.23239300 0.23239300 0.23239300 1.0
In In2 1 0.99543300 0.99543300 0.99543300 1.0
In In3 1 0.49543300 0.49543300 0.49543300 1.0
Cl Cl4 1 0.75015500 0.19275400 0.30076400 1.0
Cl Cl5 1 0.19275400 0.30076400 0.75015500 1.0
Cl Cl6 1 0.30076400 0.75015500 0.19275400 1.0
Cl Cl7 1 0.80076400 0.69275400 0.25015500 1.0
Cl Cl8 1 0.25015500 0.80076400 0.69275400 1.0
Cl Cl9 1 0.69275400 0.25015500 0.80076400 1.0
