Basic Information
Formula
CsTlF3
MP-ID
mp-998234
Elements
3
Sites
5
Density
5.9871
g/cm³
Volume
109.36
ų
Cell a
4.7821
Å
Cell b
4.7821
Å
Cell c
4.7821
Å
α Angle
90.08
°
β Angle
90.08
°
γ Angle
90.08
°
Space Group
R3m
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 |
|---|---|---|---|
| 18.55 | 4.7820 | 19.0 | (1,0,0) |
| 26.34 | 3.3838 | 100.0 | (1,0,-1) |
| 26.38 | 3.3790 | 99.5 | (1,1,0) |
| 37.62 | 2.3910 | 61.9 | (2,0,0) |
| 42.23 | 2.1398 | 4.9 | (2,0,-1) |
| 42.28 | 2.1374 | 5.2 | (2,1,0) |
| 46.48 | 1.9536 | 21.9 | (2,-1,-1) |
| 46.51 | 1.9527 | 43.8 | (2,1,-1) |
| 46.58 | 1.9500 | 21.7 | (2,1,1) |
| 54.21 | 1.6919 | 20.9 | (2,0,-2) |
| 54.30 | 1.6895 | 20.7 | (2,2,0) |
| 57.81 | 1.5950 | 1.3 | (2,-1,-2) |
| 57.85 | 1.5940 | 1.0 | (2,2,-1) |
| 57.85 | 1.5940 | 1.0 | (2,-1,2) |
| 57.93 | 1.5920 | 1.1 | (2,2,1) |
| 61.27 | 1.5129 | 19.7 | (3,0,-1) |
| 61.33 | 1.5116 | 6.5 | (3,1,0) |
| 61.33 | 1.5116 | 13.0 | (3,0,1) |
| 67.86 | 1.3811 | 10.4 | (2,2,-2) |
| 68.01 | 1.3785 | 3.4 | (2,2,2) |
| 71.02 | 1.3272 | 1.0 | (3,0,-2) |
| 71.13 | 1.3254 | 1.2 | (3,2,0) |
| 74.14 | 1.2790 | 11.5 | (3,-1,-2) |
| 74.16 | 1.2787 | 11.4 | (3,1,-2) |
Energy Properties
Formation Energy/atom
-2.44594
eV/atom
Energy/atom
-4.25057
eV/atom
Energy above Hull
0.0648
eV/atom
Uncorrected Energy
-3.9734
eV/atom
Volume/atom
21.87
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
0.0038
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000030
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
F · 0.600
Element Family
N/A
Solute Fraction
0.400
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.451
Family
F-rich Multi-Component
Matrix Element
F · 0.600
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-998234
Reference Citation
The crystal structure and related material properties of CsTlF3 were obtained from the Materials Project database (MP-ID: mp-998234, 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_CsTlF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.78204979
_cell_length_b 4.78204979
_cell_length_c 4.78204949
_cell_angle_alpha 90.08065736
_cell_angle_beta 90.08065736
_cell_angle_gamma 90.08065486
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsTlF3
_chemical_formula_sum 'Cs1 Tl1 F3'
_cell_volume 109.35558350
_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
Cs Cs0 1 0.05393200 0.05393200 0.05393200 1.0
Tl Tl1 1 0.54721100 0.54721100 0.54721100 1.0
F F2 1 0.04650400 0.54317900 0.54317900 1.0
F F3 1 0.54317900 0.54317900 0.04650400 1.0
F F4 1 0.54317900 0.04650400 0.54317900 1.0
