Basic Information
Formula
RbInCl3
MP-ID
mp-998195
Elements
3
Sites
5
Density
3.1412
g/cm³
Volume
162.10
ų
Cell a
5.4515
Å
Cell b
5.4530
Å
Cell c
5.4531
Å
α Angle
90.29
°
β Angle
90.14
°
γ Angle
90.03
°
Space Group
Cm
Point Group
m
Crystal System
Monoclinic
Bravais Lattice
mC
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 |
|---|---|---|---|
| 16.25 | 5.4530 | 27.6 | (0,0,1) |
| 16.26 | 5.4529 | 28.0 | (0,1,0) |
| 16.26 | 5.4515 | 27.6 | (1,0,0) |
| 23.01 | 3.8658 | 70.4 | (0,1,-1) |
| 23.04 | 3.8600 | 70.2 | (1,0,-1) |
| 23.06 | 3.8563 | 70.0 | (1,-1,0) |
| 23.08 | 3.8543 | 69.8 | (1,1,0) |
| 23.10 | 3.8507 | 69.7 | (1,0,1) |
| 23.13 | 3.8460 | 69.4 | (0,1,1) |
| 28.28 | 3.1554 | 10.0 | (1,1,-1) |
| 28.32 | 3.1514 | 9.9 | (1,-1,1) |
| 28.37 | 3.1457 | 9.9 | (1,-1,-1) |
| 28.43 | 3.1395 | 9.9 | (1,1,1) |
| 32.85 | 2.7265 | 100.0 | (0,0,2) |
| 32.85 | 2.7264 | 99.7 | (0,2,0) |
| 32.86 | 2.7258 | 100.0 | (2,0,0) |
| 36.78 | 2.4437 | 3.3 | (0,1,-2) |
| 36.78 | 2.4436 | 3.5 | (0,2,-1) |
| 36.82 | 2.4409 | 3.3 | (1,0,-2) |
| 36.83 | 2.4405 | 3.3 | (2,0,-1) |
| 36.85 | 2.4390 | 3.5 | (1,-2,0) |
| 36.86 | 2.4386 | 3.3 | (2,-1,0) |
| 36.87 | 2.4380 | 3.4 | (1,2,0) |
| 36.87 | 2.4376 | 3.3 | (2,1,0) |
Energy Properties
Formation Energy/atom
-1.73256
eV/atom
Energy/atom
-3.58962
eV/atom
Energy above Hull
0.0365
eV/atom
Uncorrected Energy
-3.2212
eV/atom
Volume/atom
32.42
ų
c/a Ratio
1.0003
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0010
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000010
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Cl · 0.600
Element Family
N/A
Solute Fraction
0.400
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.510
Family
Cl-rich Multi-Component
Matrix Element
Cl · 0.600
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-998195
Reference Citation
The crystal structure and related material properties of RbInCl3 were obtained from the Materials Project database (MP-ID: mp-998195, 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 5.45154218
_cell_length_b 5.45295976
_cell_length_c 5.45312334
_cell_angle_alpha 90.29383279
_cell_angle_beta 90.13918602
_cell_angle_gamma 90.03015875
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbInCl3
_chemical_formula_sum 'Rb1 In1 Cl3'
_cell_volume 162.10258258
_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 0.00169200 0.00286400 0.00268400 1.0
In In1 1 0.50059600 0.51423700 0.50349600 1.0
Cl Cl2 1 0.00009300 0.51589400 0.50516300 1.0
Cl Cl3 1 0.49576200 0.01437600 0.49591700 1.0
Cl Cl4 1 0.50185700 0.51263000 0.00273800 1.0
