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CsK2H4Br3O2

Alexandria ALEX

Alex-ID: agm006290986 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
CsK2H4Br3O2
Alex-ID
agm006290986
Elements
5
Sites
24
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
612.26
ų
Cell a
9.8115
Å
Cell b
9.8115
Å
Cell c
12.7138
Å
α angle
54.81
°
β angle
54.81
°
γ angle
39.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsK2H4Br3O2
Cs
2.00 · 8.3%
K
4.00 · 16.7%
H
8.00 · 33.3%
Br
6.00 · 25.0%
O
4.00 · 16.7%

Energy & Stability

Energy above hull
0.0316
eV/atom
Formation energy
-1.5397
eV/atom
Corrected total energy
-98.8613
eV
Raw total energy
-96.0521
eV

Electronic Structure

Indirect band gap
4.2767
eV
Direct band gap
4.2767
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D3E4_8_spg1

Decomposition

CsBr H2O KBr

Computed at

2024-04-07 08:08:52

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: agm006290986).

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 agm006290986
data_agm006290986
_cell_length_a     9.81147
_cell_length_b     9.81147
_cell_length_c     12.71376
_cell_angle_alpha  54.81313
_cell_angle_beta   54.81313
_cell_angle_gamma  39.22635
_cell_volume       612.25696
_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
  Cs1 Cs 0.00000 0.50000 0.50000 1.00000
  Cs2 Cs 0.50000 0.00000 0.00000 1.00000
  K1 K 0.00000 0.00000 0.50000 1.00000
  K2 K 0.00000 0.00000 0.00000 1.00000
  K3 K 0.34675 0.65325 0.75000 1.00000
  K4 K 0.65325 0.34675 0.25000 1.00000
  H1 H 0.08655 0.55625 0.75331 1.00000
  H2 H 0.55625 0.08655 0.25331 1.00000
  H3 H 0.91345 0.44375 0.24669 1.00000
  H4 H 0.44375 0.91345 0.74669 1.00000
  H5 H 0.30324 0.44637 0.64260 1.00000
  H6 H 0.44637 0.30324 0.14260 1.00000
  H7 H 0.69676 0.55363 0.35740 1.00000
  H8 H 0.55363 0.69676 0.85740 1.00000
  Br1 Br 0.86799 0.46916 0.92624 1.00000
  Br2 Br 0.46916 0.86799 0.42624 1.00000
  Br3 Br 0.13201 0.53084 0.07376 1.00000
  Br4 Br 0.53084 0.13201 0.57376 1.00000
  Br5 Br 0.84078 0.15922 0.75000 1.00000
  Br6 Br 0.15922 0.84078 0.25000 1.00000
  O1 O 0.19204 0.57678 0.67908 1.00000
  O2 O 0.57678 0.19204 0.17908 1.00000
  O3 O 0.80796 0.42322 0.32092 1.00000
  O4 O 0.42322 0.80796 0.82092 1.00000
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