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HEAS Data Platform · Materials Science Database

CsWF6

Alexandria ALEX

Alex-ID: agm071349569 · Space group: P4_332 (#212)

Alexandria Database API

Basic Information

Formula
CsWF6
Alex-ID
agm071349569
Elements
3
Sites
32
Space group
P4_332 (#212)
Crystal system
cubic
Volume
1,574.91
ų
Cell a
11.6346
Å
Cell b
11.6346
Å
Cell c
11.6346
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsWF6
Cs
4.00 · 12.5%
W
4.00 · 12.5%
F
24.00 · 75.0%

Energy & Stability

Energy above hull
0.1561
eV/atom
Formation energy
-2.8623
eV/atom
Corrected total energy
-180.9267
eV
Raw total energy
-163.5227
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
27.9805
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

ABC6_1361_spg212

Decomposition

CsWF6

Computed at

2024-09-12 01:40:02.865724

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: agm071349569).

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 agm071349569
data_agm071349569
_cell_length_a     11.63462
_cell_length_b     11.63462
_cell_length_c     11.63462
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1574.91262
_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 0.12500 0.12500 0.12500 1.00000
  Cs2 Cs 0.37500 0.87500 0.62500 1.00000
  Cs3 Cs 0.87500 0.62500 0.37500 1.00000
  Cs4 Cs 0.62500 0.37500 0.87500 1.00000
  W1 W 0.62500 0.62500 0.62500 1.00000
  W2 W 0.87500 0.37500 0.12500 1.00000
  W3 W 0.37500 0.12500 0.87500 1.00000
  W4 W 0.12500 0.87500 0.37500 1.00000
  F1 F 0.62349 0.79212 0.62620 1.00000
  F2 F 0.87651 0.20788 0.12620 1.00000
  F3 F 0.37651 0.29212 0.87380 1.00000
  F4 F 0.12349 0.70788 0.37380 1.00000
  F5 F 0.62620 0.62349 0.79212 1.00000
  F6 F 0.12620 0.87651 0.20788 1.00000
  F7 F 0.87380 0.37651 0.29212 1.00000
  F8 F 0.37380 0.12349 0.70788 1.00000
  F9 F 0.79212 0.62620 0.62349 1.00000
  F10 F 0.20788 0.12620 0.87651 1.00000
  F11 F 0.29212 0.87380 0.37651 1.00000
  F12 F 0.70788 0.37380 0.12349 1.00000
  F13 F 0.04212 0.37349 0.12380 1.00000
  F14 F 0.45788 0.62651 0.62380 1.00000
  F15 F 0.54212 0.12651 0.87620 1.00000
  F16 F 0.95788 0.87349 0.37620 1.00000
  F17 F 0.87349 0.37620 0.95788 1.00000
  F18 F 0.12651 0.87620 0.54212 1.00000
  F19 F 0.62651 0.62380 0.45788 1.00000
  F20 F 0.37349 0.12380 0.04212 1.00000
  F21 F 0.87620 0.54212 0.12651 1.00000
  F22 F 0.37620 0.95788 0.87349 1.00000
  F23 F 0.12380 0.04212 0.37349 1.00000
  F24 F 0.62380 0.45788 0.62651 1.00000
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