Basic Information
Formula
RbInBr3
MP-ID
mp-998800
Elements
3
Sites
10
Density
3.9063
g/cm³
Volume
374.08
ų
Cell a
8.0829
Å
Cell b
8.0829
Å
Cell c
8.0829
Å
α Angle
60.08
°
β Angle
60.08
°
γ Angle
60.08
°
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 |
|---|---|---|---|
| 15.49 | 5.7189 | 38.0 | (1,1,0) |
| 21.97 | 4.0463 | 18.6 | (1,0,-1) |
| 21.99 | 4.0415 | 27.0 | (2,1,1) |
| 25.83 | 3.4490 | 31.0 | (2,1,0) |
| 26.99 | 3.3031 | 26.3 | (2,0,0) |
| 27.04 | 3.2979 | 12.9 | (2,2,2) |
| 31.28 | 2.8594 | 100.0 | (2,2,0) |
| 34.15 | 2.6255 | 10.6 | (2,0,-1) |
| 35.07 | 2.5588 | 6.4 | (2,1,-1) |
| 35.10 | 2.5563 | 6.9 | (2,1,3) |
| 35.10 | 2.5563 | 13.8 | (3,2,1) |
| 38.54 | 2.3361 | 17.9 | (2,-1,-1) |
| 38.55 | 2.3352 | 5.7 | (1,0,3) |
| 38.55 | 2.3352 | 11.4 | (3,1,0) |
| 38.60 | 2.3324 | 6.2 | (3,3,2) |
| 41.00 | 2.2013 | 4.2 | (3,2,0) |
| 41.00 | 2.2013 | 2.1 | (3,0,2) |
| 44.80 | 2.0231 | 23.6 | (2,0,-2) |
| 44.85 | 2.0207 | 32.7 | (4,2,2) |
| 46.97 | 1.9345 | 14.4 | (2,1,-2) |
| 47.01 | 1.9329 | 1.4 | (2,1,4) |
| 47.01 | 1.9329 | 2.8 | (4,2,1) |
| 47.04 | 1.9318 | 5.8 | (4,3,2) |
| 47.68 | 1.9073 | 7.6 | (3,0,-1) |
Energy Properties
Formation Energy/atom
-1.48938
eV/atom
Energy/atom
-3.21949
eV/atom
Energy above Hull
0.0349
eV/atom
Uncorrected Energy
-2.8991
eV/atom
Volume/atom
37.41
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
0.0003
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
0.511
Family
Br-rich Multi-Component
Matrix Element
Br · 0.600
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-998800
Reference Citation
The crystal structure and related material properties of RbInBr3 were obtained from the Materials Project database (MP-ID: mp-998800, 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 8.08291859
_cell_length_b 8.08291859
_cell_length_c 8.08291917
_cell_angle_alpha 60.07849157
_cell_angle_beta 60.07849157
_cell_angle_gamma 60.07848940
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbInBr3
_chemical_formula_sum 'Rb2 In2 Br6'
_cell_volume 374.07737427
_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 0.73047400 0.73047400 0.73047400 1.0
Rb Rb1 1 0.23047400 0.23047400 0.23047300 1.0
In In2 1 0.99579900 0.99579900 0.99579900 1.0
In In3 1 0.49579900 0.49579900 0.49579900 1.0
Br Br4 1 0.75092400 0.18454500 0.30975900 1.0
Br Br5 1 0.18454500 0.30975900 0.75092400 1.0
Br Br6 1 0.30975900 0.75092400 0.18454500 1.0
Br Br7 1 0.80975900 0.68454500 0.25092400 1.0
Br Br8 1 0.25092400 0.80975900 0.68454500 1.0
Br Br9 1 0.68454500 0.25092400 0.80975900 1.0
