Basic Information
Formula
RbInBr3
MP-ID
mp-998194
Elements
3
Sites
5
Density
3.8735
g/cm³
Volume
188.62
ų
Cell a
5.7356
Å
Cell b
5.7356
Å
Cell c
5.7337
Å
α Angle
89.93
°
β Angle
89.93
°
γ Angle
90.07
°
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 |
|---|---|---|---|
| 15.45 | 5.7356 | 34.5 | (1,0,0) |
| 15.45 | 5.7337 | 17.5 | (0,0,1) |
| 21.90 | 4.0583 | 8.8 | (1,-1,0) |
| 21.90 | 4.0577 | 17.8 | (1,0,1) |
| 21.93 | 4.0531 | 8.7 | (1,1,0) |
| 21.93 | 4.0524 | 17.5 | (1,0,-1) |
| 26.92 | 3.3126 | 17.1 | (1,1,1) |
| 26.92 | 3.3125 | 34.2 | (1,-1,1) |
| 26.96 | 3.3068 | 17.1 | (1,1,-1) |
| 31.19 | 2.8678 | 100.0 | (2,0,0) |
| 31.20 | 2.8669 | 49.8 | (0,0,2) |
| 34.96 | 2.5663 | 4.6 | (2,-1,0) |
| 34.96 | 2.5662 | 4.6 | (2,0,1) |
| 34.97 | 2.5657 | 4.8 | (1,0,2) |
| 35.00 | 2.5638 | 4.5 | (2,1,0) |
| 35.00 | 2.5635 | 4.8 | (2,0,-1) |
| 35.01 | 2.5630 | 4.8 | (1,0,-2) |
| 38.42 | 2.3429 | 4.1 | (2,-1,1) |
| 38.43 | 2.3426 | 2.0 | (1,1,2) |
| 38.44 | 2.3420 | 4.3 | (2,1,1) |
| 38.44 | 2.3419 | 4.1 | (2,-1,-1) |
| 38.45 | 2.3415 | 4.1 | (1,-1,2) |
| 38.49 | 2.3389 | 4.1 | (2,1,-1) |
| 38.50 | 2.3385 | 2.0 | (1,1,-2) |
Energy Properties
Formation Energy/atom
-1.48291
eV/atom
Energy/atom
-3.21302
eV/atom
Energy above Hull
0.0413
eV/atom
Uncorrected Energy
-2.8926
eV/atom
Volume/atom
37.72
ų
c/a Ratio
0.9997
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0007
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
Br · 0.600
Element Family
N/A
Solute Fraction
0.400
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.507
Family
Br-rich Multi-Component
Matrix Element
Br · 0.600
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-998194
Reference Citation
The crystal structure and related material properties of RbInBr3 were obtained from the Materials Project database (MP-ID: mp-998194, 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_RbInBr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.73561719
_cell_length_b 5.73561719
_cell_length_c 5.73371368
_cell_angle_alpha 89.92559992
_cell_angle_beta 89.92559992
_cell_angle_gamma 90.07227499
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbInBr3
_chemical_formula_sum 'Rb1 In1 Br3'
_cell_volume 188.62325637
_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 0.99913800 0.99913800 0.00142000 1.0
In In1 1 0.49560800 0.49560800 0.51690700 1.0
Br Br2 1 0.99942100 0.49560400 0.51459700 1.0
Br Br3 1 0.50579900 0.50579900 0.01549000 1.0
Br Br4 1 0.49560400 0.99942100 0.51459700 1.0
