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RbTlF3

Alexandria ALEX

Alex-ID: agm005803515 · Space group: C2/c (#15)

Basic Information

Formula
RbTlF3
Alex-ID
agm005803515
Elements
3
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
432.39
ų
Cell a
6.7376
Å
Cell b
6.8154
Å
Cell c
11.4673
Å
α angle
106.58
°
β angle
90.00
°
γ angle
119.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbTlF3
Rb
4.00 · 20.0%
Tl
4.00 · 20.0%
F
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.5321
eV/atom
Corrected total energy
-81.0232
eV
Raw total energy
-81.0232
eV

Electronic Structure

Indirect band gap
2.5574
eV
Direct band gap
2.5634
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_5069_spg15

Decomposition

RbTlF3

Computed at

2023-07-03 21:43:48.665976

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005803515).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005803515
data_agm005803515
_cell_length_a     6.73757
_cell_length_b     6.81536
_cell_length_c     11.46733
_cell_angle_alpha  106.57621
_cell_angle_beta   90.00000
_cell_angle_gamma  119.62312
_cell_volume       432.39053
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Rb1 Rb 0.07037 0.72685 0.86983 1.00000
  Rb2 Rb 0.34351 0.27315 0.63017 1.00000
  Rb3 Rb 0.92963 0.27315 0.13017 1.00000
  Rb4 Rb 0.65649 0.72685 0.36983 1.00000
  Tl1 Tl 0.00000 0.50000 0.50000 1.00000
  Tl2 Tl 0.50000 0.50000 0.00000 1.00000
  Tl3 Tl 0.26769 0.00000 0.25000 1.00000
  Tl4 Tl 0.73231 0.00000 0.75000 1.00000
  F1 F 0.17371 0.37019 0.87972 1.00000
  F2 F 0.80352 0.62981 0.62028 1.00000
  F3 F 0.82629 0.62981 0.12028 1.00000
  F4 F 0.19648 0.37019 0.37972 1.00000
  F5 F 0.28971 0.68665 0.65714 1.00000
  F6 F 0.60305 0.31335 0.84286 1.00000
  F7 F 0.71029 0.31335 0.34286 1.00000
  F8 F 0.39695 0.68665 0.15714 1.00000
  F9 F 0.68510 0.82060 0.94192 1.00000
  F10 F 0.86449 0.17940 0.55808 1.00000
  F11 F 0.13551 0.82060 0.44192 1.00000
  F12 F 0.31490 0.17940 0.05808 1.00000
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