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K5W(ClO2)2

Alexandria ALEX

Alex-ID: agm004680321 · Space group: Amm2 (#38)

Basic Information

Formula
K5W(ClO2)2
Alex-ID
agm004680321
Elements
4
Sites
12
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
296.91
ų
Cell a
6.6461
Å
Cell b
6.2402
Å
Cell c
8.4582
Å
α angle
90.00
°
β angle
90.00
°
γ angle
122.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K5W(ClO2)2
K
5.00 · 41.7%
W
1.00 · 8.3%
Cl
2.00 · 16.7%
O
4.00 · 33.3%

Energy & Stability

Energy above hull
0.1117
eV/atom
Formation energy
-2.0163
eV/atom
Corrected total energy
-65.0007
eV
Raw total energy
-57.8405
eV

Electronic Structure

Indirect band gap
1.1252
eV
Direct band gap
1.1660
eV
DOS at Fermi level
-0.0117
Total magnetisation
1.0000
μB

Additional Information

Prototype ID

AB2C4D5_22_spg38

Decomposition

K2WO4 K4WO5 KCl W

Computed at

2022-06-22 22:11:55.803267

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: agm004680321).

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 agm004680321
data_agm004680321
_cell_length_a     6.64614
_cell_length_b     6.24022
_cell_length_c     8.45819
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  122.17614
_cell_volume       296.91363
_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
  K1 K 0.06532 0.35978 0.21185 1.00000
  K2 K 0.48624 0.00000 0.50000 1.00000
  K3 K 0.06532 0.35978 0.78815 1.00000
  K4 K 0.70554 0.64022 0.78815 1.00000
  K5 K 0.70554 0.64022 0.21185 1.00000
  W1 W 0.41085 0.00000 0.00000 1.00000
  Cl1 Cl 0.95560 0.60524 0.50000 1.00000
  Cl2 Cl 0.35036 0.39476 0.50000 1.00000
  O1 O 0.57419 1.00000 0.18492 1.00000
  O2 O 0.57419 1.00000 0.81508 1.00000
  O3 O 0.40802 0.30357 0.00000 1.00000
  O4 O 0.10445 0.69643 0.00000 1.00000
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