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KWBr5

Alexandria ALEX

Alex-ID: agm005752988 · Space group: C2/c (#15)

Basic Information

Formula
KWBr5
Alex-ID
agm005752988
Elements
3
Sites
14
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
537.42
ų
Cell a
8.3897
Å
Cell b
8.3897
Å
Cell c
10.9101
Å
α angle
80.44
°
β angle
119.11
°
γ angle
125.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KWBr5
K
2.00 · 14.3%
W
2.00 · 14.3%
Br
10.00 · 71.4%

Energy & Stability

Energy above hull
0.0913
eV/atom
Formation energy
-0.7317
eV/atom
Corrected total energy
-55.0831
eV
Raw total energy
-55.0831
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0113
eV
DOS at Fermi level
8.1136
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

ABC5_339_spg15

Decomposition

K2WBr6 WBr6 KW3Br7

Computed at

2023-07-14 07:44:27.017087

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: agm005752988).

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 agm005752988
data_agm005752988
_cell_length_a     8.38973
_cell_length_b     8.38973
_cell_length_c     10.91007
_cell_angle_alpha  80.44313
_cell_angle_beta   119.10707
_cell_angle_gamma  125.68493
_cell_volume       537.42103
_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 0.77970 0.52970 0.25000 1.00000
  K2 K 0.22030 0.47030 0.75000 1.00000
  W1 W 0.00000 0.00000 0.00000 1.00000
  W2 W 0.50000 0.00000 0.50000 1.00000
  Br1 Br 0.75266 0.90667 0.10598 1.00000
  Br2 Br 0.16964 0.89449 0.52716 1.00000
  Br3 Br 0.69930 0.35331 0.60598 1.00000
  Br4 Br 0.34983 0.09983 0.25000 1.00000
  Br5 Br 0.86733 0.64248 0.97284 1.00000
  Br6 Br 0.13267 0.35752 0.02716 1.00000
  Br7 Br 0.65017 0.90017 0.75000 1.00000
  Br8 Br 0.30070 0.64669 0.39402 1.00000
  Br9 Br 0.83036 0.10551 0.47284 1.00000
  Br10 Br 0.24734 0.09333 0.89402 1.00000
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