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Cs5W(O2F)2

Alexandria ALEX

Alex-ID: agm004680263 · Space group: Amm2 (#38)

Basic Information

Formula
Cs5W(O2F)2
Alex-ID
agm004680263
Elements
4
Sites
12
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
339.22
ų
Cell a
7.0212
Å
Cell b
6.6481
Å
Cell c
8.5578
Å
α angle
90.00
°
β angle
90.00
°
γ angle
121.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs5W(O2F)2
Cs
5.00 · 41.7%
W
1.00 · 8.3%
O
4.00 · 33.3%
F
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0561
eV/atom
Formation energy
-2.2357
eV/atom
Corrected total energy
-66.7373
eV
Raw total energy
-59.5771
eV

Electronic Structure

Indirect band gap
0.9347
eV
Direct band gap
1.0372
eV
DOS at Fermi level
-0.0556
Total magnetisation
1.0000
μB

Additional Information

Prototype ID

AB2C4D5_55_spg38

Decomposition

Cs4WO5 Cs2WO4 CsF W

Computed at

2022-06-23 08:53:33.732491

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: agm004680263).

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 agm004680263
data_agm004680263
_cell_length_a     7.02119
_cell_length_b     6.64806
_cell_length_c     8.55783
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  121.87463
_cell_volume       339.22050
_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 0.07511 0.36166 0.23936 1.00000
  Cs2 Cs 0.39394 0.00000 0.50000 1.00000
  Cs3 Cs 0.07511 0.36166 0.76064 1.00000
  Cs4 Cs 0.71344 0.63834 0.76064 1.00000
  Cs5 Cs 0.71344 0.63834 0.23936 1.00000
  W1 W 0.42125 0.00000 0.00000 1.00000
  O1 O 0.56055 0.00000 0.19013 1.00000
  O2 O 0.56055 0.00000 0.80987 1.00000
  O3 O 0.43100 0.29095 0.00000 1.00000
  O4 O 0.14005 0.70905 0.00000 1.00000
  F1 F 0.94402 0.56684 0.50000 1.00000
  F2 F 0.37718 0.43316 0.50000 1.00000
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