Cs(WO3)6

Alexandria ALEX

Alex-ID: agm008291668 · Space group: Immm (#71)

Alexandria Database API

Basic Information

Formula

Cs(WO3)6

Alex-ID

agm008291668

Elements

Sites

Space group

Immm (#71)

Crystal system

orthorhombic

Volume

379.66

Å³

Cell a

8.4635

Cell b

8.4635

Cell c

8.4635

α angle

127.18

β angle

125.62

γ angle

79.24

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Cs(WO3)6

1.00 · 4.0%

6.00 · 24.0%

18.00 · 72.0%

Energy & Stability

Energy above hull

0.0008

eV/atom

Formation energy

-2.2196

eV/atom

Corrected total energy

-223.3136

Raw total energy

-184.5663

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0288

DOS at Fermi level

1.8195

Total magnetisation

0.4001

μB

Additional Information

Prototype ID

AB6C18_11_spg71

Decomposition

Cs(WO3)6

Computed at

2024-08-25 00:00:11.557191

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: agm008291668).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm008291668
data_agm008291668
_cell_length_a     8.46351
_cell_length_b     8.46351
_cell_length_c     8.46351
_cell_angle_alpha  127.18239
_cell_angle_beta   125.61725
_cell_angle_gamma  79.23845
_cell_volume       379.65624
_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
  W1 W 0.50000 0.50000 0.50000 1.00000
  W2 W 0.50000 0.00000 0.00000 1.00000
  W3 W 0.00000 0.50000 0.00000 1.00000
  W4 W 0.00000 0.00000 0.50000 1.00000
  W5 W 0.74927 0.50000 0.24927 1.00000
  W6 W 0.25073 0.50000 0.75073 1.00000
  O1 O 0.74947 0.49542 0.74595 1.00000
  O2 O 0.14208 0.57478 0.92935 1.00000
  O3 O 0.64543 0.57478 0.43270 1.00000
  O4 O 0.45664 0.21264 0.24400 1.00000
  O5 O 0.96865 0.21264 0.75600 1.00000
  O6 O 0.14208 0.21273 0.56730 1.00000
  O7 O 0.64543 0.21273 0.07065 1.00000
  O8 O 0.25053 0.50458 0.25405 1.00000
  O9 O 0.25053 0.99648 0.74595 1.00000
  O10 O 0.74947 0.00352 0.25405 1.00000
  O11 O 0.85792 0.78727 0.43270 1.00000
  O12 O 0.35457 0.78727 0.92935 1.00000
  O13 O 0.54336 0.78736 0.75600 1.00000
  O14 O 0.50000 0.50000 0.00000 1.00000
  O15 O 0.00000 0.50000 0.50000 1.00000
  O16 O 0.03135 0.78736 0.24400 1.00000
  O17 O 0.85792 0.42522 0.07065 1.00000
  O18 O 0.35457 0.42522 0.56730 1.00000

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