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CsCoW(OF)3

Alexandria ALEX

Alex-ID: agm005288612 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
CsCoW(OF)3
Alex-ID
agm005288612
Elements
5
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
300.68
ų
Cell a
7.4251
Å
Cell b
7.4251
Å
Cell c
7.4821
Å
α angle
61.59
°
β angle
61.59
°
γ angle
91.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsCoW(OF)3
Cs
2.00 · 11.1%
Co
2.00 · 11.1%
W
2.00 · 11.1%
O
6.00 · 33.3%
F
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0460
eV/atom
Formation energy
-2.3898
eV/atom
Corrected total energy
-123.1559
eV
Raw total energy
-106.4922
eV

Electronic Structure

Indirect band gap
1.7993
eV
Direct band gap
1.8132
eV
DOS at Fermi level
0.0000
Total magnetisation
6.0051
μB

Additional Information

Prototype ID

ABCD3E3_4_spg15

Decomposition

CoF2 WO3 Cs4Co3F10

Computed at

2023-05-07 17:36:39.364354

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: agm005288612).

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 agm005288612
data_agm005288612
_cell_length_a     7.42506
_cell_length_b     7.42506
_cell_length_c     7.48213
_cell_angle_alpha  61.58614
_cell_angle_beta   61.58614
_cell_angle_gamma  91.87005
_cell_volume       300.67765
_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 0.37947 0.62053 0.75000 1.00000
  Cs2 Cs 0.62053 0.37947 0.25000 1.00000
  Co1 Co 0.00000 0.50000 0.50000 1.00000
  Co2 Co 0.50000 0.00000 0.00000 1.00000
  W1 W 0.00000 0.00000 0.00000 1.00000
  W2 W 0.00000 0.00000 0.50000 1.00000
  O1 O 0.03152 0.28653 0.40495 1.00000
  O2 O 0.71347 0.96848 0.09505 1.00000
  O3 O 0.94709 0.05291 0.25000 1.00000
  O4 O 0.05291 0.94709 0.75000 1.00000
  O5 O 0.28653 0.03152 0.90495 1.00000
  O6 O 0.96848 0.71347 0.59505 1.00000
  F1 F 0.08914 0.31821 0.76013 1.00000
  F2 F 0.67075 0.32925 0.75000 1.00000
  F3 F 0.31821 0.08914 0.26013 1.00000
  F4 F 0.68179 0.91086 0.73987 1.00000
  F5 F 0.32925 0.67075 0.25000 1.00000
  F6 F 0.91086 0.68179 0.23987 1.00000
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