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Cs3WF8

Alexandria ALEX

Alex-ID: agm005962889 · Space group: I-42m (#121)

Basic Information

Formula
Cs3WF8
Alex-ID
agm005962889
Elements
3
Sites
12
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
245.82
ų
Cell a
7.1679
Å
Cell b
6.9700
Å
Cell c
7.1679
Å
α angle
59.06
°
β angle
90.00
°
γ angle
120.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3WF8
Cs
3.00 · 25.0%
W
1.00 · 8.3%
F
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-3.0041
eV/atom
Corrected total energy
-62.9356
eV
Raw total energy
-58.5846
eV

Electronic Structure

Indirect band gap
4.6169
eV
Direct band gap
4.7509
eV
DOS at Fermi level
0.0000
Total magnetisation
1.0000
μB

Additional Information

Prototype ID

AB3C8_185_spg121

Decomposition

Cs3WF8

Computed at

2023-09-14 08:35:38

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: agm005962889).

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 agm005962889
data_agm005962889
_cell_length_a     7.16788
_cell_length_b     6.96995
_cell_length_c     7.16788
_cell_angle_alpha  59.05611
_cell_angle_beta   90.00000
_cell_angle_gamma  120.94390
_cell_volume       245.81810
_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 0.75000 0.50000 0.75000 1.00000
  Cs2 Cs 0.25000 0.50000 0.25000 1.00000
  Cs3 Cs 0.50000 0.00000 0.50000 1.00000
  W1 W 0.00000 0.00000 0.00000 1.00000
  F1 F 0.29150 0.34661 0.94488 1.00000
  F2 F 0.05512 0.34661 0.70850 1.00000
  F3 F 0.70850 0.65339 0.29150 1.00000
  F4 F 0.94488 0.65339 0.05512 1.00000
  F5 F 0.74160 0.87302 0.86858 1.00000
  F6 F 0.13142 0.87302 0.25840 1.00000
  F7 F 0.25840 0.12698 0.74160 1.00000
  F8 F 0.86858 0.12698 0.13142 1.00000
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