Basic Information
Formula
RbTlBr3
MP-ID
mp-998606
Elements
3
Sites
10
Density
4.4643
g/cm³
Volume
393.95
ų
Cell a
8.2277
Å
Cell b
8.2277
Å
Cell c
8.2277
Å
α Angle
60.01
°
β Angle
60.01
°
γ Angle
60.01
°
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 |
|---|---|---|---|
| 15.23 | 5.8184 | 83.6 | (1,1,0) |
| 21.60 | 4.1146 | 40.0 | (1,0,-1) |
| 21.60 | 4.1138 | 52.6 | (2,1,1) |
| 25.38 | 3.5087 | 30.9 | (2,1,0) |
| 26.53 | 3.3595 | 3.3 | (2,0,0) |
| 26.54 | 3.3586 | 3.0 | (2,2,2) |
| 30.73 | 2.9092 | 100.0 | (2,2,0) |
| 33.57 | 2.6699 | 9.2 | (2,0,-1) |
| 34.46 | 2.6023 | 16.9 | (2,1,-1) |
| 34.47 | 2.6019 | 41.1 | (3,2,1) |
| 37.87 | 2.3756 | 31.3 | (2,-1,-1) |
| 37.88 | 2.3754 | 32.8 | (3,1,0) |
| 37.88 | 2.3750 | 11.9 | (3,3,2) |
| 40.27 | 2.2395 | 5.5 | (3,2,0) |
| 44.01 | 2.0573 | 23.2 | (2,0,-2) |
| 44.02 | 2.0569 | 32.2 | (4,2,2) |
| 46.14 | 1.9672 | 11.7 | (2,1,-2) |
| 46.15 | 1.9669 | 3.7 | (4,2,1) |
| 46.16 | 1.9667 | 5.9 | (4,3,2) |
| 46.84 | 1.9396 | 15.6 | (3,0,-1) |
| 46.84 | 1.9395 | 2.9 | (3,3,0) |
| 46.85 | 1.9391 | 9.3 | (4,3,3) |
| 49.54 | 1.8401 | 7.7 | (3,2,-1) |
| 49.54 | 1.8398 | 12.5 | (4,3,1) |
Energy Properties
Formation Energy/atom
-1.39043
eV/atom
Energy/atom
-3.04300
eV/atom
Energy above Hull
0.0265
eV/atom
Uncorrected Energy
-2.7226
eV/atom
Volume/atom
39.40
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
0.0014
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
Metalloid-Nonmetal
Solute Fraction
0.400
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9503
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.9005
J/mol·K
Ω Parameter
0.0000
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
31.693%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.8892
smaller = more stable mixing
VEC
3.800
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.000
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8650
SS Former
0
Phase Tendency
IM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-998606
Reference Citation
The crystal structure and related material properties of RbTlBr3 were obtained from the Materials Project database (MP-ID: mp-998606, 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
Loading 3D structure…
Style: Ball & Stick
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# generated using pymatgen
data_RbTlBr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.22767917
_cell_length_b 8.22767917
_cell_length_c 8.22767905
_cell_angle_alpha 60.01287335
_cell_angle_beta 60.01287335
_cell_angle_gamma 60.01287280
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbTlBr3
_chemical_formula_sum 'Rb2 Tl2 Br6'
_cell_volume 393.95241682
_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 0.72640200 0.72640200 0.72640200 1.0
Rb Rb1 1 0.22640200 0.22640200 0.22640200 1.0
Tl Tl2 1 0.99538700 0.99538700 0.99538700 1.0
Tl Tl3 1 0.49538700 0.49538700 0.49538700 1.0
Br Br4 1 0.75545600 0.17332000 0.32093400 1.0
Br Br5 1 0.17332000 0.32093400 0.75545600 1.0
Br Br6 1 0.32093400 0.75545600 0.17332000 1.0
Br Br7 1 0.82093400 0.67332000 0.25545600 1.0
Br Br8 1 0.25545600 0.82093400 0.67332000 1.0
Br Br9 1 0.67332000 0.25545600 0.82093400 1.0
