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RbTlF4

Alexandria ALEX

Alex-ID: agm077780602 · Space group: C2/c (#15)

Basic Information

Formula
RbTlF4
Alex-ID
agm077780602
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
242.41
ų
Cell a
7.5150
Å
Cell b
7.5150
Å
Cell c
5.7771
Å
α angle
70.44
°
β angle
109.56
°
γ angle
68.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbTlF4
Rb
2.00 · 16.7%
Tl
2.00 · 16.7%
F
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0286
eV/atom
Formation energy
-2.4911
eV/atom
Corrected total energy
-47.9249
eV
Raw total energy
-47.9249
eV

Electronic Structure

Indirect band gap
2.7900
eV
Direct band gap
2.8062
eV
DOS at Fermi level
0.0000
Total magnetisation
0.2984
μB

Additional Information

Prototype ID

ABC4_167_spg15

Decomposition

RbTlF4

Computed at

2025-01-09 09:15:52

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: agm077780602).

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 agm077780602
data_agm077780602
_cell_length_a     7.51503
_cell_length_b     7.51503
_cell_length_c     5.77714
_cell_angle_alpha  70.43535
_cell_angle_beta   109.56465
_cell_angle_gamma  68.04031
_cell_volume       242.40867
_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 0.85841 0.85841 0.75000 1.00000
  Rb2 Rb 0.14159 0.14159 0.25000 1.00000
  Tl1 Tl 0.58914 0.58914 0.25000 1.00000
  Tl2 Tl 0.41086 0.41086 0.75000 1.00000
  F1 F 0.34110 0.72375 0.78145 1.00000
  F2 F 0.65890 0.27625 0.21855 1.00000
  F3 F 0.72375 0.34110 0.71855 1.00000
  F4 F 0.27625 0.65890 0.28145 1.00000
  F5 F 0.45447 0.13657 0.69163 1.00000
  F6 F 0.54553 0.86343 0.30837 1.00000
  F7 F 0.13657 0.45447 0.80837 1.00000
  F8 F 0.86343 0.54553 0.19163 1.00000
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