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CsTlWF6

Alexandria ALEX

Alex-ID: agm005072220 · Space group: P-31c (#163)

Alexandria Database API

Basic Information

Formula
CsTlWF6
Alex-ID
agm005072220
Elements
4
Sites
18
Space group
P-31c (#163)
Crystal system
trigonal
Volume
374.24
ų
Cell a
7.0744
Å
Cell b
7.0744
Å
Cell c
8.6346
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsTlWF6
Cs
2.00 · 11.1%
Tl
2.00 · 11.1%
W
2.00 · 11.1%
F
12.00 · 66.7%

Energy & Stability

Energy above hull
0.1253
eV/atom
Formation energy
-2.6527
eV/atom
Corrected total energy
-97.1461
eV
Raw total energy
-88.4441
eV

Electronic Structure

Indirect band gap
0.0130
eV
Direct band gap
0.0138
eV
DOS at Fermi level
13.0677
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

ABCD6_211_spg163

Decomposition

Tl2WF6 Cs2WF6

Computed at

2022-08-06 18:40:47.951280

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: agm005072220).

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 agm005072220
data_agm005072220
_cell_length_a     7.07438
_cell_length_b     7.07438
_cell_length_c     8.63464
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       374.24148
_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 0.33333 0.66667 0.25000 1.00000
  Cs2 Cs 0.66667 0.33333 0.75000 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  Tl2 Tl 0.00000 0.00000 0.50000 1.00000
  W1 W 0.66667 0.33333 0.25000 1.00000
  W2 W 0.33333 0.66667 0.75000 1.00000
  F1 F 0.68145 0.57868 0.12026 1.00000
  F2 F 0.89723 0.31855 0.12026 1.00000
  F3 F 0.31855 0.89723 0.62026 1.00000
  F4 F 0.10277 0.68145 0.87974 1.00000
  F5 F 0.42132 0.31855 0.37974 1.00000
  F6 F 0.89723 0.57868 0.37974 1.00000
  F7 F 0.57868 0.89723 0.87974 1.00000
  F8 F 0.68145 0.10277 0.37974 1.00000
  F9 F 0.10277 0.42132 0.62026 1.00000
  F10 F 0.42132 0.10277 0.12026 1.00000
  F11 F 0.57868 0.68145 0.62026 1.00000
  F12 F 0.31855 0.42132 0.87974 1.00000
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