Basic Information
Formula
RbAgBr3
MP-ID
mp-998212
Elements
3
Sites
5
Density
4.4497
g/cm³
Volume
161.61
ų
Cell a
5.4455
Å
Cell b
5.4482
Å
Cell c
5.4472
Å
α Angle
90.16
°
β Angle
90.09
°
γ Angle
90.00
°
Space Group
Cm
Point Group
m
Crystal System
Monoclinic
Bravais Lattice
mC
Stability
Yes
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 |
|---|---|---|---|
| 16.27 | 5.4482 | 33.6 | (0,1,0) |
| 16.27 | 5.4471 | 33.8 | (0,0,1) |
| 16.28 | 5.4455 | 33.6 | (1,0,0) |
| 23.06 | 3.8576 | 17.3 | (0,1,-1) |
| 23.08 | 3.8542 | 17.2 | (1,0,-1) |
| 23.09 | 3.8516 | 17.1 | (1,-1,0) |
| 23.09 | 3.8514 | 17.1 | (1,1,0) |
| 23.11 | 3.8481 | 17.0 | (1,0,1) |
| 23.12 | 3.8466 | 16.9 | (0,1,1) |
| 28.34 | 3.1494 | 36.3 | (1,1,-1) |
| 28.37 | 3.1462 | 36.4 | (1,-1,1) |
| 28.39 | 3.1435 | 36.3 | (1,-1,-1) |
| 28.42 | 3.1401 | 36.2 | (1,1,1) |
| 32.88 | 2.7241 | 99.9 | (0,2,0) |
| 32.89 | 2.7236 | 99.8 | (0,0,2) |
| 32.90 | 2.7227 | 100.0 | (2,0,0) |
| 36.85 | 2.4392 | 4.5 | (0,2,-1) |
| 36.85 | 2.4389 | 4.5 | (0,1,-2) |
| 36.88 | 2.4374 | 4.4 | (1,0,-2) |
| 36.88 | 2.4370 | 4.3 | (2,0,-1) |
| 36.89 | 2.4363 | 4.3 | (1,-2,0) |
| 36.90 | 2.4362 | 4.2 | (1,2,0) |
| 36.91 | 2.4356 | 4.3 | (2,-1,0) |
| 36.91 | 2.4355 | 4.3 | (2,1,0) |
Energy Properties
Formation Energy/atom
-1.20915
eV/atom
Energy/atom
-2.95601
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-2.6356
eV/atom
Volume/atom
32.32
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
0.0015
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
Br · 0.600
Element Family
N/A
Solute Fraction
0.400
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.534
Family
Br-rich Multi-Component
Matrix Element
Br · 0.600
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-998212
Reference Citation
The crystal structure and related material properties of RbAgBr3 were obtained from the Materials Project database (MP-ID: mp-998212, 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_RbAgBr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.44547123
_cell_length_b 5.44817713
_cell_length_c 5.44717008
_cell_angle_alpha 90.16348531
_cell_angle_beta 90.09040842
_cell_angle_gamma 90.00257384
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbAgBr3
_chemical_formula_sum 'Rb1 Ag1 Br3'
_cell_volume 161.60519348
_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 0.99989100 0.00120500 0.99707100 1.0
Ag Ag1 1 0.49878900 0.49450600 0.48387100 1.0
Br Br2 1 0.99898100 0.49369000 0.48576300 1.0
Br Br3 1 0.50466700 0.50571600 0.98422100 1.0
Br Br4 1 0.49767500 0.99488500 0.48907400 1.0
