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WC4(BrO2)2

Alexandria ALEX

Alex-ID: agm005240360 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
WC4(BrO2)2
Alex-ID
agm005240360
Elements
4
Sites
22
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
581.64
ų
Cell a
9.0220
Å
Cell b
9.0220
Å
Cell c
9.8197
Å
α angle
59.88
°
β angle
59.88
°
γ angle
64.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
WC4(BrO2)2
W
2.00 · 9.1%
C
8.00 · 36.4%
Br
4.00 · 18.2%
O
8.00 · 36.4%

Energy & Stability

Energy above hull
0.4409
eV/atom
Formation energy
-0.6697
eV/atom
Corrected total energy
-160.7876
eV
Raw total energy
-146.4673
eV

Electronic Structure

Indirect band gap
1.9782
eV
Direct band gap
1.9840
eV
DOS at Fermi level
0.0000
Total magnetisation
-0.1759
μB

Additional Information

Prototype ID

AB2C4D4_47_spg12

Decomposition

WO2 WBr6 CO2 C

Computed at

2023-05-09 01:27:30.406849

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: agm005240360).

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 agm005240360
data_agm005240360
_cell_length_a     9.02198
_cell_length_b     9.02198
_cell_length_c     9.81969
_cell_angle_alpha  59.87883
_cell_angle_beta   59.87883
_cell_angle_gamma  64.80920
_cell_volume       581.63864
_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
  W1 W 0.42206 0.42206 0.75925 1.00000
  W2 W 0.57794 0.57794 0.24075 1.00000
  C1 C 0.29305 0.29305 0.73871 1.00000
  C2 C 0.72014 0.72014 0.00341 1.00000
  C3 C 0.59987 0.25184 0.87582 1.00000
  C4 C 0.40013 0.74816 0.12418 1.00000
  C5 C 0.70695 0.70695 0.26129 1.00000
  C6 C 0.27986 0.27986 0.99659 1.00000
  C7 C 0.74816 0.40013 0.12418 1.00000
  C8 C 0.25184 0.59987 0.87582 1.00000
  Br1 Br 0.31200 0.68800 0.50000 1.00000
  Br2 Br 0.68800 0.31200 0.50000 1.00000
  Br3 Br 0.38105 0.38105 0.30620 1.00000
  Br4 Br 0.61895 0.61895 0.69380 1.00000
  O1 O 0.21775 0.21775 0.73772 1.00000
  O2 O 0.78225 0.78225 0.26228 1.00000
  O3 O 0.70384 0.15489 0.93608 1.00000
  O4 O 0.19995 0.19995 0.13436 1.00000
  O5 O 0.80005 0.80005 0.86564 1.00000
  O6 O 0.15489 0.70384 0.93608 1.00000
  O7 O 0.29616 0.84511 0.06392 1.00000
  O8 O 0.84511 0.29616 0.06392 1.00000
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