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Cs2W(ClF2)2

Alexandria ALEX

Alex-ID: agm024692001 · Space group: I4/mmm (#139)

Basic Information

Formula
Cs2W(ClF2)2
Alex-ID
agm024692001
Elements
4
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
241.12
ų
Cell a
6.9091
Å
Cell b
6.9091
Å
Cell c
6.9091
Å
α angle
117.55
°
β angle
117.55
°
γ angle
94.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2W(ClF2)2
Cs
2.00 · 22.2%
W
1.00 · 11.1%
Cl
2.00 · 22.2%
F
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0054
eV/atom
Formation energy
-2.6341
eV/atom
Corrected total energy
-46.5632
eV
Raw total energy
-42.2122
eV

Electronic Structure

Indirect band gap
3.7201
eV
Direct band gap
3.7201
eV
DOS at Fermi level
0.0000
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

AB2C2D4_3_spg139

Decomposition

Cs2W(ClF2)2

Computed at

2024-12-05 03:27:11

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: agm024692001).

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 agm024692001
data_agm024692001
_cell_length_a     6.90912
_cell_length_b     6.90912
_cell_length_c     6.90912
_cell_angle_alpha  117.54981
_cell_angle_beta   117.54981
_cell_angle_gamma  94.29898
_cell_volume       241.11611
_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 0.25000 0.50000 1.00000
  Cs2 Cs 0.25000 0.75000 0.50000 1.00000
  W1 W 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.73701 0.73701 0.00000 1.00000
  Cl2 Cl 0.26299 0.26299 0.00000 1.00000
  F1 F 0.80273 0.19727 0.00000 1.00000
  F2 F 0.80273 0.80273 0.60546 1.00000
  F3 F 0.19727 0.80273 0.00000 1.00000
  F4 F 0.19727 0.19727 0.39454 1.00000
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