Basic Information
Formula
RbTlBr3
MP-ID
mp-998391
Elements
3
Sites
5
Density
4.4262
g/cm³
Volume
198.67
ų
Cell a
5.8361
Å
Cell b
5.8361
Å
Cell c
5.8330
Å
α Angle
89.97
°
β Angle
89.97
°
γ Angle
90.01
°
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 |
|---|---|---|---|
| 15.18 | 5.8361 | 70.6 | (1,0,0) |
| 15.19 | 5.8330 | 35.5 | (0,0,1) |
| 21.53 | 4.1270 | 17.3 | (1,-1,0) |
| 21.53 | 4.1269 | 34.7 | (1,0,1) |
| 21.54 | 4.1264 | 17.1 | (1,1,0) |
| 21.55 | 4.1244 | 34.4 | (1,0,-1) |
| 26.45 | 3.3701 | 4.8 | (1,1,1) |
| 26.46 | 3.3690 | 9.8 | (1,-1,1) |
| 26.47 | 3.3674 | 5.0 | (1,1,-1) |
| 30.64 | 2.9180 | 100.0 | (2,0,0) |
| 30.65 | 2.9165 | 49.9 | (0,0,2) |
| 34.36 | 2.6103 | 10.0 | (2,0,1) |
| 34.36 | 2.6101 | 9.9 | (2,-1,0) |
| 34.36 | 2.6098 | 9.7 | (2,1,0) |
| 34.37 | 2.6095 | 10.1 | (1,0,2) |
| 34.37 | 2.6091 | 10.1 | (2,0,-1) |
| 34.38 | 2.6083 | 10.1 | (1,0,-2) |
| 37.75 | 2.3830 | 8.7 | (2,1,1) |
| 37.76 | 2.3827 | 8.4 | (2,-1,1) |
| 37.76 | 2.3826 | 4.1 | (1,1,2) |
| 37.76 | 2.3822 | 8.4 | (2,-1,-1) |
| 37.77 | 2.3818 | 8.3 | (1,-1,2) |
| 37.77 | 2.3815 | 8.5 | (2,1,-1) |
| 37.79 | 2.3808 | 4.1 | (1,1,-2) |
Energy Properties
Formation Energy/atom
-1.39323
eV/atom
Energy/atom
-3.04580
eV/atom
Energy above Hull
0.0237
eV/atom
Uncorrected Energy
-2.7254
eV/atom
Volume/atom
39.73
ų
c/a Ratio
0.9995
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0002
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
0.478
Family
Br-rich Multi-Component
Matrix Element
Br · 0.600
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-998391
Reference Citation
The crystal structure and related material properties of RbTlBr3 were obtained from the Materials Project database (MP-ID: mp-998391, 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_RbTlBr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.83605492
_cell_length_b 5.83605492
_cell_length_c 5.83303404
_cell_angle_alpha 89.96607963
_cell_angle_beta 89.96607963
_cell_angle_gamma 90.00744189
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbTlBr3
_chemical_formula_sum 'Rb1 Tl1 Br3'
_cell_volume 198.67036766
_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 0.99736500 0.99736500 0.00111400 1.0
Tl Tl1 1 0.49526300 0.49526300 0.51722800 1.0
Br Br2 1 0.99931000 0.49577400 0.51467600 1.0
Br Br3 1 0.50869400 0.50869400 0.01596700 1.0
Br Br4 1 0.49577400 0.99931000 0.51467600 1.0
