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CsLiWF6

Alexandria ALEX

Alex-ID: agm005072003 · Space group: P-31c (#163)

Basic Information

Formula
CsLiWF6
Alex-ID
agm005072003
Elements
4
Sites
18
Space group
P-31c (#163)
Crystal system
trigonal
Volume
346.17
ų
Cell a
5.5312
Å
Cell b
5.5312
Å
Cell c
13.0654
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsLiWF6
Cs
2.00 · 11.1%
Li
2.00 · 11.1%
W
2.00 · 11.1%
F
12.00 · 66.7%

Energy & Stability

Energy above hull
0.1082
eV/atom
Formation energy
-2.9060
eV/atom
Corrected total energy
-100.8010
eV
Raw total energy
-92.0990
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.4664
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

ABCD6_10_spg163

Decomposition

CsWF5 LiF

Computed at

2022-08-07 22:03:31.270620

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: agm005072003).

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 agm005072003
data_agm005072003
_cell_length_a     5.53116
_cell_length_b     5.53116
_cell_length_c     13.06537
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       346.16642
_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 0.00000 0.00000 0.00000 1.00000
  Cs2 Cs 0.00000 0.00000 0.50000 1.00000
  Li1 Li 0.33333 0.66667 0.25000 1.00000
  Li2 Li 0.66667 0.33333 0.75000 1.00000
  W1 W 0.66667 0.33333 0.25000 1.00000
  W2 W 0.33333 0.66667 0.75000 1.00000
  F1 F 0.62679 0.61626 0.16435 1.00000
  F2 F 0.98948 0.37321 0.16435 1.00000
  F3 F 0.37321 0.98948 0.66435 1.00000
  F4 F 0.01052 0.62679 0.83565 1.00000
  F5 F 0.38374 0.37321 0.33565 1.00000
  F6 F 0.98948 0.61626 0.33565 1.00000
  F7 F 0.61626 0.98948 0.83565 1.00000
  F8 F 0.62679 0.01052 0.33565 1.00000
  F9 F 0.01052 0.38374 0.66435 1.00000
  F10 F 0.38374 0.01052 0.16435 1.00000
  F11 F 0.61626 0.62679 0.66435 1.00000
  F12 F 0.37321 0.38374 0.83565 1.00000
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