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K5Cu(BrO)2

Alexandria ALEX

Alex-ID: agm035196271 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula
K5Cu(BrO)2
Alex-ID
agm035196271
Elements
4
Sites
20
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
527.80
ų
Cell a
5.4248
Å
Cell b
7.1459
Å
Cell c
13.6152
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K5Cu(BrO)2
K
10.00 · 50.0%
Cu
2.00 · 10.0%
Br
4.00 · 20.0%
O
4.00 · 20.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.4863
eV/atom
Corrected total energy
-75.5926
eV
Raw total energy
-72.7835
eV

Electronic Structure

Indirect band gap
1.2482
eV
Direct band gap
1.2492
eV
DOS at Fermi level
-0.0113
Total magnetisation
0.0345
μB

Additional Information

Prototype ID

AB2C2D5_19_spg55

Decomposition

K5Cu(BrO)2

Computed at

2024-12-28 19:39:01

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: agm035196271).

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 agm035196271
data_agm035196271
_cell_length_a     5.42483
_cell_length_b     7.14591
_cell_length_c     13.61516
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       527.79632
_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 0.00000 0.82735 0.10078 1.00000
  K2 K 0.00000 0.67265 0.60078 1.00000
  K3 K 0.50000 0.12260 0.23372 1.00000
  K4 K 0.50000 0.00000 0.50000 1.00000
  K5 K 0.00000 0.17265 0.89922 1.00000
  K6 K 0.00000 0.32735 0.39922 1.00000
  K7 K 0.50000 0.37740 0.73372 1.00000
  K8 K 0.50000 0.87740 0.76628 1.00000
  K9 K 0.50000 0.62260 0.26628 1.00000
  K10 K 0.50000 0.50000 0.00000 1.00000
  Cu1 Cu 0.50000 0.00000 0.00000 1.00000
  Cu2 Cu 0.50000 0.50000 0.50000 1.00000
  Br1 Br 0.00000 0.13209 0.64915 1.00000
  Br2 Br 0.00000 0.86791 0.35085 1.00000
  Br3 Br 0.00000 0.63209 0.85085 1.00000
  Br4 Br 0.00000 0.36791 0.14915 1.00000
  O1 O 0.50000 0.16427 0.89701 1.00000
  O2 O 0.50000 0.33573 0.39701 1.00000
  O3 O 0.50000 0.66427 0.60299 1.00000
  O4 O 0.50000 0.83573 0.10299 1.00000
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