RbTlF3
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-998434 · Space group: Pbam (#55)
Basic Information
Formula
RbTlF3
MP-ID
mp-998434
Elements
3
Sites
40
Density
5.5753
g/cm³
Volume
826.43
ų
Cell a
6.6444
Å
Cell b
9.2936
Å
Cell c
13.3836
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pbam
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
oP
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 |
|---|---|---|---|
| 18.82 | 4.7150 | 27.7 | (1,0,2) |
| 19.10 | 4.6468 | 12.3 | (0,2,0) |
| 26.64 | 3.3459 | 23.3 | (0,0,4) |
| 26.84 | 3.3222 | 24.5 | (2,0,0) |
| 26.94 | 3.3096 | 100.0 | (1,2,2) |
| 32.99 | 2.7153 | 2.1 | (0,2,4) |
| 33.15 | 2.7025 | 1.6 | (2,2,0) |
| 38.17 | 2.3575 | 30.4 | (2,0,4) |
| 38.76 | 2.3234 | 13.7 | (0,4,0) |
| 42.76 | 2.1146 | 2.9 | (1,0,6) |
| 43.02 | 2.1026 | 3.7 | (3,0,2) |
| 43.02 | 2.1024 | 7.7 | (2,2,4) |
| 43.42 | 2.0841 | 6.8 | (1,4,2) |
| 47.22 | 1.9247 | 24.7 | (1,2,6) |
| 47.46 | 1.9156 | 21.0 | (3,2,2) |
| 47.65 | 1.9084 | 11.9 | (0,4,4) |
| 47.77 | 1.9040 | 12.4 | (2,4,0) |
| 54.88 | 1.6730 | 4.6 | (0,0,8) |
| 55.30 | 1.6611 | 5.0 | (4,0,0) |
| 55.53 | 1.6548 | 17.3 | (2,4,4) |
| 58.65 | 1.5741 | 1.9 | (0,2,8) |
| 58.75 | 1.5717 | 1.2 | (3,0,6) |
| 59.06 | 1.5642 | 1.4 | (4,2,0) |
| 59.07 | 1.5639 | 2.3 | (1,4,6) |
Energy Properties
Formation Energy/atom
-2.43616
eV/atom
Energy/atom
-4.25531
eV/atom
Energy above Hull
0.0418
eV/atom
Uncorrected Energy
-3.9781
eV/atom
Volume/atom
20.66
ų
c/a Ratio
2.0143
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0060
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000010
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
F · 0.600
Element Family
Metalloid-Nonmetal
Solute Fraction
0.400
Interstitial Fraction
0.000
High-Entropy Alloy Features
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
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.466
Family
F-rich Multi-Component
Matrix Element
F · 0.600
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-998434
Reference Citation
The crystal structure and related material properties of RbTlF3 were obtained from the Materials Project database (MP-ID: mp-998434, 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 6.64435100
_cell_length_b 9.29356500
_cell_length_c 13.38360200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbTlF3
_chemical_formula_sum 'Rb8 Tl8 F24'
_cell_volume 826.43351417
_cell_formula_units_Z 8
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 0.24452800 0.00000000 0.88207000 1.0
Rb Rb1 1 0.74452800 0.00000000 0.61793000 1.0
Rb Rb2 1 0.75547200 0.00000000 0.11793000 1.0
Rb Rb3 1 0.25547200 0.00000000 0.38207000 1.0
Rb Rb4 1 0.22213500 0.50000000 0.86945800 1.0
Rb Rb5 1 0.72213500 0.50000000 0.63054200 1.0
Rb Rb6 1 0.77786500 0.50000000 0.13054200 1.0
Rb Rb7 1 0.27786500 0.50000000 0.36945800 1.0
Tl Tl8 1 0.74286800 0.25018100 0.87459200 1.0
Tl Tl9 1 0.24286800 0.74981900 0.62540800 1.0
Tl Tl10 1 0.25713200 0.25018100 0.12540800 1.0
Tl Tl11 1 0.75713200 0.74981900 0.37459200 1.0
Tl Tl12 1 0.25713200 0.74981900 0.12540800 1.0
Tl Tl13 1 0.75713200 0.25018100 0.37459200 1.0
Tl Tl14 1 0.74286800 0.74981900 0.87459200 1.0
Tl Tl15 1 0.24286800 0.25018100 0.62540800 1.0
F F16 1 0.75517700 0.00000000 0.83289100 1.0
F F17 1 0.25517700 0.00000000 0.66710900 1.0
F F18 1 0.24482300 0.00000000 0.16710900 1.0
F F19 1 0.74482300 0.00000000 0.33289100 1.0
F F20 1 0.75444800 0.50000000 0.91632400 1.0
F F21 1 0.25444800 0.50000000 0.58367600 1.0
F F22 1 0.24555200 0.50000000 0.08367600 1.0
F F23 1 0.74555200 0.50000000 0.41632400 1.0
F F24 1 0.97738600 0.29892400 0.74202000 1.0
F F25 1 0.47738600 0.70107600 0.75798000 1.0
F F26 1 0.02261400 0.29892400 0.25798000 1.0
F F27 1 0.52261400 0.70107600 0.24202000 1.0
F F28 1 0.02261400 0.70107600 0.25798000 1.0
F F29 1 0.52261400 0.29892400 0.24202000 1.0
F F30 1 0.97738600 0.70107600 0.74202000 1.0
F F31 1 0.47738600 0.29892400 0.75798000 1.0
F F32 1 0.00000000 0.19420900 0.50000000 1.0
F F33 1 0.50000000 0.80579100 0.00000000 1.0
F F34 1 0.00000000 0.80579100 0.50000000 1.0
F F35 1 0.50000000 0.19420900 0.00000000 1.0
F F36 1 0.00000000 0.21044700 0.00000000 1.0
F F37 1 0.50000000 0.78955300 0.50000000 1.0
F F38 1 0.00000000 0.78955300 0.00000000 1.0
F F39 1 0.50000000 0.21044700 0.50000000 1.0
