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K2HBrO

Alexandria ALEX

Alex-ID: agm006907712 · Space group: P4mm (#99)

Basic Information

Formula
K2HBrO
Alex-ID
agm006907712
Elements
4
Sites
5
Space group
P4mm (#99)
Crystal system
tetragonal
Volume
126.97
ų
Cell a
5.3543
Å
Cell b
4.4149
Å
Cell c
5.3712
Å
α angle
89.99
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2HBrO
K
2.00 · 40.0%
H
1.00 · 20.0%
Br
1.00 · 20.0%
O
1.00 · 20.0%

Energy & Stability

Energy above hull
0.0238
eV/atom
Formation energy
-1.6414
eV/atom
Corrected total energy
-20.2823
eV
Raw total energy
-19.5801
eV

Electronic Structure

Indirect band gap
3.0770
eV
Direct band gap
3.0807
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0293
μB

Additional Information

Prototype ID

ABCD2_2_spg123

Decomposition

KHO KBr

Computed at

2024-05-09 22:16:51.449181

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: agm006907712).

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 agm006907712
data_agm006907712
_cell_length_a     5.35429
_cell_length_b     4.41490
_cell_length_c     5.37120
_cell_angle_alpha  89.99500
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       126.96775
_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 0.08632 0.47871 1.00000
  K2 K 0.50000 0.07874 0.97874 1.00000
  H1 H 0.00000 0.39108 0.97858 1.00000
  Br1 Br 0.50000 0.59693 0.47875 1.00000
  O1 O 0.00000 0.17011 0.97875 1.00000
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