Basic Information
Formula
RbInCl3
MP-ID
mp-998204
Elements
3
Sites
5
Density
3.1412
g/cm³
Volume
162.10
ų
Cell a
5.4523
Å
Cell b
5.4523
Å
Cell c
5.4530
Å
α Angle
89.84
°
β Angle
89.84
°
γ Angle
90.14
°
Space Group
P4mm
Point Group
4mm
Crystal System
Tetragonal
Bravais Lattice
tP
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 |
|---|---|---|---|
| 16.26 | 5.4529 | 14.0 | (0,0,1) |
| 16.26 | 5.4523 | 27.6 | (1,0,0) |
| 23.03 | 3.8611 | 70.3 | (1,0,1) |
| 23.04 | 3.8601 | 35.1 | (1,-1,0) |
| 23.10 | 3.8507 | 34.9 | (1,1,0) |
| 23.10 | 3.8501 | 69.6 | (1,0,-1) |
| 28.32 | 3.1514 | 4.9 | (1,1,1) |
| 28.33 | 3.1506 | 9.9 | (1,-1,1) |
| 28.43 | 3.1395 | 4.9 | (1,1,-1) |
| 32.85 | 2.7265 | 49.8 | (0,0,2) |
| 32.85 | 2.7262 | 100.0 | (2,0,0) |
| 36.82 | 2.4413 | 3.5 | (1,0,2) |
| 36.82 | 2.4412 | 3.3 | (2,0,1) |
| 36.83 | 2.4407 | 3.3 | (2,-1,0) |
| 36.90 | 2.4360 | 3.2 | (2,1,0) |
| 36.90 | 2.4358 | 3.4 | (1,0,-2) |
| 36.90 | 2.4356 | 3.3 | (2,0,-1) |
| 40.46 | 2.2294 | 8.1 | (1,1,2) |
| 40.47 | 2.2288 | 16.4 | (2,-1,1) |
| 40.50 | 2.2273 | 16.4 | (2,1,1) |
| 40.51 | 2.2270 | 16.3 | (1,-1,2) |
| 40.51 | 2.2267 | 16.4 | (2,-1,-1) |
| 40.62 | 2.2210 | 16.3 | (2,1,-1) |
| 40.62 | 2.2210 | 8.1 | (1,1,-2) |
Energy Properties
Formation Energy/atom
-1.73257
eV/atom
Energy/atom
-3.58963
eV/atom
Energy above Hull
0.0365
eV/atom
Uncorrected Energy
-3.2212
eV/atom
Volume/atom
32.42
ų
c/a Ratio
1.0001
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0011
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
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-998204
Reference Citation
The crystal structure and related material properties of RbInCl3 were obtained from the Materials Project database (MP-ID: mp-998204, 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 5.45233329
_cell_length_b 5.45233329
_cell_length_c 5.45295971
_cell_angle_alpha 89.83798278
_cell_angle_beta 89.83798278
_cell_angle_gamma 90.13919047
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbInCl3
_chemical_formula_sum 'Rb1 In1 Cl3'
_cell_volume 162.10347222
_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 0.99830800 0.99830800 0.00286400 1.0
In In1 1 0.49845000 0.49845000 0.51423700 1.0
Cl Cl2 1 0.99990700 0.49583000 0.51589400 1.0
Cl Cl3 1 0.50465700 0.50465700 0.01437600 1.0
Cl Cl4 1 0.49583000 0.99990700 0.51589400 1.0
