Basic Information
Formula
RbTlF3
MP-ID
mp-998607
Elements
3
Sites
5
Density
5.3794
g/cm³
Volume
107.07
ų
Cell a
4.7468
Å
Cell b
4.7497
Å
Cell c
4.7492
Å
α Angle
89.62
°
β Angle
89.34
°
γ Angle
89.84
°
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 |
|---|---|---|---|
| 18.68 | 4.7496 | 56.2 | (0,1,0) |
| 18.69 | 4.7488 | 56.1 | (0,0,1) |
| 18.69 | 4.7465 | 56.1 | (1,0,0) |
| 26.40 | 3.3765 | 100.0 | (1,0,1) |
| 26.45 | 3.3692 | 99.1 | (0,1,1) |
| 26.51 | 3.3618 | 98.8 | (1,1,0) |
| 26.59 | 3.3529 | 98.2 | (1,-1,0) |
| 26.63 | 3.3473 | 97.7 | (0,1,-1) |
| 26.71 | 3.3380 | 97.1 | (1,0,-1) |
| 32.43 | 2.7605 | 2.3 | (1,1,1) |
| 32.64 | 2.7435 | 2.2 | (1,-1,1) |
| 32.75 | 2.7345 | 2.2 | (1,-1,-1) |
| 32.84 | 2.7275 | 2.2 | (1,1,-1) |
| 37.89 | 2.3748 | 65.3 | (0,2,0) |
| 37.89 | 2.3744 | 65.1 | (0,0,2) |
| 37.91 | 2.3732 | 65.2 | (2,0,0) |
| 42.37 | 2.1333 | 7.2 | (1,0,2) |
| 42.38 | 2.1327 | 7.2 | (2,0,1) |
| 42.45 | 2.1296 | 7.1 | (0,2,1) |
| 42.45 | 2.1294 | 7.1 | (0,1,2) |
| 42.52 | 2.1261 | 7.1 | (1,2,0) |
| 42.54 | 2.1252 | 7.1 | (2,1,0) |
| 42.62 | 2.1216 | 7.1 | (1,-2,0) |
| 42.63 | 2.1207 | 7.1 | (2,-1,0) |
Energy Properties
Formation Energy/atom
-2.42505
eV/atom
Energy/atom
-4.24420
eV/atom
Energy above Hull
0.0529
eV/atom
Uncorrected Energy
-3.9670
eV/atom
Volume/atom
21.41
ų
c/a Ratio
1.0005
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0000
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
F · 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
69.807%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.3756
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
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-998607
Reference Citation
The crystal structure and related material properties of RbTlF3 were obtained from the Materials Project database (MP-ID: mp-998607, 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_RbTlF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.74679848
_cell_length_b 4.74972494
_cell_length_c 4.74919962
_cell_angle_alpha 89.62412529
_cell_angle_beta 89.34258805
_cell_angle_gamma 89.84344810
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbTlF3
_chemical_formula_sum 'Rb1 Tl1 F3'
_cell_volume 107.06566338
_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 0.99198400 0.99649800 0.99234400 1.0
Tl Tl1 1 0.48598600 0.49866900 0.49484500 1.0
F F2 1 0.48512800 0.99892100 0.49501100 1.0
F F3 1 0.98528400 0.50807000 0.51269100 1.0
F F4 1 0.49162000 0.49784300 0.99510700 1.0
