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Rb12Tl4F

Alexandria ALEX

Alex-ID: agm099398317 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Rb12Tl4F
Alex-ID
agm099398317
Elements
3
Sites
17
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
939.65
ų
Cell a
12.4472
Å
Cell b
12.4472
Å
Cell c
6.0649
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb12Tl4F
Rb
12.00 · 70.6%
Tl
4.00 · 23.5%
F
1.00 · 5.9%

Energy & Stability

Energy above hull
0.1004
eV/atom
Formation energy
-0.2919
eV/atom
Corrected total energy
-27.4588
eV
Raw total energy
-27.4588
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.7705
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB4C12_333_spg123

Decomposition

Rb8Tl11 Rb RbF

Computed at

2025-04-15 13:00:18

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: agm099398317).

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 agm099398317
data_agm099398317
_cell_length_a     12.44719
_cell_length_b     12.44719
_cell_length_c     6.06490
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       939.65072
_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 0.00000 0.77120 0.50000 1.00000
  Rb2 Rb 0.50000 0.75300 0.50000 1.00000
  Rb3 Rb 0.00000 0.22880 0.50000 1.00000
  Rb4 Rb 0.50000 0.24700 0.50000 1.00000
  Rb5 Rb 0.77120 0.00000 0.50000 1.00000
  Rb6 Rb 0.22880 0.00000 0.50000 1.00000
  Rb7 Rb 0.75300 0.50000 0.50000 1.00000
  Rb8 Rb 0.24700 0.50000 0.50000 1.00000
  Rb9 Rb 0.00000 0.00000 0.00000 1.00000
  Rb10 Rb 0.50000 0.00000 0.00000 1.00000
  Rb11 Rb 0.00000 0.50000 0.00000 1.00000
  Rb12 Rb 0.50000 0.50000 0.00000 1.00000
  Tl1 Tl 0.74081 0.74081 0.00000 1.00000
  Tl2 Tl 0.25919 0.74081 0.00000 1.00000
  Tl3 Tl 0.74081 0.25919 0.00000 1.00000
  Tl4 Tl 0.25919 0.25919 0.00000 1.00000
  F1 F 0.00000 0.00000 0.50000 1.00000
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