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K2CuBrO

Alexandria ALEX

Alex-ID: agm005000815 · Space group: P2_1/m (#11)

Basic Information

Formula
K2CuBrO
Alex-ID
agm005000815
Elements
4
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
254.82
ų
Cell a
3.9942
Å
Cell b
7.2981
Å
Cell c
9.3288
Å
α angle
110.44
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2CuBrO
K
4.00 · 40.0%
Cu
2.00 · 20.0%
Br
2.00 · 20.0%
O
2.00 · 20.0%

Energy & Stability

Energy above hull
0.2664
eV/atom
Formation energy
-1.1562
eV/atom
Corrected total energy
-37.5529
eV
Raw total energy
-36.1483
eV

Electronic Structure

Indirect band gap
0.8527
eV
Direct band gap
0.8527
eV
DOS at Fermi level
-0.1055
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_1664_spg11

Decomposition

KCuO KBr

Computed at

2022-07-04 23:17:06.841583

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: agm005000815).

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 agm005000815
data_agm005000815
_cell_length_a     3.99418
_cell_length_b     7.29810
_cell_length_c     9.32876
_cell_angle_alpha  110.43597
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       254.81839
_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 0.75000 0.80340 0.63459 1.00000
  K2 K 0.75000 0.81478 0.02879 1.00000
  K3 K 0.25000 0.19660 0.36541 1.00000
  K4 K 0.25000 0.18522 0.97121 1.00000
  Cu1 Cu 0.25000 0.53362 0.75708 1.00000
  Cu2 Cu 0.75000 0.46638 0.24292 1.00000
  Br1 Br 0.25000 0.70378 0.30415 1.00000
  Br2 Br 0.75000 0.29622 0.69585 1.00000
  O1 O 0.25000 0.80009 0.82467 1.00000
  O2 O 0.75000 0.19991 0.17533 1.00000
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