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Cs2TlGa2F6

Alexandria ALEX

Alex-ID: agm004577784 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Cs2TlGa2F6
Alex-ID
agm004577784
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
266.80
ų
Cell a
6.7407
Å
Cell b
6.4887
Å
Cell c
8.1835
Å
α angle
114.70
°
β angle
90.00
°
γ angle
121.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2TlGa2F6
Cs
2.00 · 18.2%
Tl
1.00 · 9.1%
Ga
2.00 · 18.2%
F
6.00 · 54.5%

Energy & Stability

Energy above hull
0.1477
eV/atom
Formation energy
-2.4705
eV/atom
Corrected total energy
-45.8360
eV
Raw total energy
-45.8360
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.5819
eV
DOS at Fermi level
1.3057
Total magnetisation
0.9775
μB

Additional Information

Prototype ID

AB2C2D6_0_spg12

Decomposition

Cs2TlGaF6 Ga

Computed at

2022-06-23 16:19:07.211925

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: agm004577784).

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 agm004577784
data_agm004577784
_cell_length_a     6.74070
_cell_length_b     6.48873
_cell_length_c     8.18354
_cell_angle_alpha  114.69850
_cell_angle_beta   90.00000
_cell_angle_gamma  121.29305
_cell_volume       266.80423
_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
  Cs1 Cs 0.71281 0.42562 0.17706 1.00000
  Cs2 Cs 0.28719 0.57438 0.82294 1.00000
  Tl1 Tl 0.50000 0.00000 0.50000 1.00000
  Ga1 Ga 0.93781 0.87561 0.81627 1.00000
  Ga2 Ga 0.06219 0.12439 0.18373 1.00000
  F1 F 0.78164 0.56328 0.56712 1.00000
  F2 F 0.18389 0.92750 0.21870 1.00000
  F3 F 0.25639 0.07250 0.78130 1.00000
  F4 F 0.81611 0.07250 0.78130 1.00000
  F5 F 0.74361 0.92750 0.21870 1.00000
  F6 F 0.21836 0.43672 0.43288 1.00000
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