Cs5KS4(BrO6)2

Alexandria ALEX

Alex-ID: agm010899768 · Space group: P4/mnc (#128)

Alexandria Database API

Basic Information

Formula

Cs5KS4(BrO6)2

Alex-ID

agm010899768

Elements

Sites

Space group

P4/mnc (#128)

Crystal system

tetragonal

Volume

1,193.08

Å³

Cell a

9.5491

Cell b

9.5491

Cell c

13.0842

α angle

90.00

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Cs5KS4(BrO6)2

10.00 · 20.8%

2.00 · 4.2%

8.00 · 16.7%

4.00 · 8.3%

24.00 · 50.0%

Energy & Stability

Energy above hull

0.0047

eV/atom

Formation energy

-2.1419

eV/atom

Corrected total energy

-272.2882

Raw total energy

-250.1256

Electronic Structure

Indirect band gap

5.1363

Direct band gap

5.1363

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB2C4D5E12_2_spg128

Decomposition

Cs2SO4 CsSO3 CsKS2O7 S8O CsBr

Computed at

2024-12-05 17:00:43

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: agm010899768).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm010899768
data_agm010899768
_cell_length_a     9.54906
_cell_length_b     9.54906
_cell_length_c     13.08423
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1193.07971
_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 0.00000 0.50000 1.00000
  Cs2 Cs 0.50000 0.50000 0.00000 1.00000
  Cs3 Cs 0.82641 0.67359 0.25000 1.00000
  Cs4 Cs 0.17359 0.32641 0.25000 1.00000
  Cs5 Cs 0.67359 0.17359 0.75000 1.00000
  Cs6 Cs 0.32641 0.82641 0.75000 1.00000
  Cs7 Cs 0.67359 0.17359 0.25000 1.00000
  Cs8 Cs 0.32641 0.82641 0.25000 1.00000
  Cs9 Cs 0.17359 0.32641 0.75000 1.00000
  Cs10 Cs 0.82641 0.67359 0.75000 1.00000
  K1 K 0.50000 0.50000 0.50000 1.00000
  K2 K 0.00000 0.00000 0.00000 1.00000
  S1 S 0.56806 0.90614 0.50000 1.00000
  S2 S 0.43194 0.09386 0.50000 1.00000
  S3 S 0.93194 0.40614 0.00000 1.00000
  S4 S 0.06806 0.59386 0.00000 1.00000
  S5 S 0.90614 0.43194 0.50000 1.00000
  S6 S 0.09386 0.56806 0.50000 1.00000
  S7 S 0.40614 0.06806 0.00000 1.00000
  S8 S 0.59386 0.93194 0.00000 1.00000
  Br1 Br 0.50000 0.50000 0.26102 1.00000
  Br2 Br 0.00000 0.00000 0.76102 1.00000
  Br3 Br 0.50000 0.50000 0.73898 1.00000
  Br4 Br 0.00000 0.00000 0.23898 1.00000
  O1 O 0.78822 0.53129 0.50000 1.00000
  O2 O 0.21178 0.46871 0.50000 1.00000
  O3 O 0.71178 0.03129 0.00000 1.00000
  O4 O 0.28822 0.96871 0.00000 1.00000
  O5 O 0.53129 0.21178 0.50000 1.00000
  O6 O 0.46871 0.78822 0.50000 1.00000
  O7 O 0.03129 0.28822 0.00000 1.00000
  O8 O 0.96871 0.71178 0.00000 1.00000
  O9 O 0.08256 0.65188 0.40558 1.00000
  O10 O 0.91744 0.34812 0.40558 1.00000
  O11 O 0.41744 0.15188 0.90558 1.00000
  O12 O 0.58256 0.84812 0.90558 1.00000
  O13 O 0.65188 0.91744 0.40558 1.00000
  O14 O 0.34812 0.08256 0.40558 1.00000
  O15 O 0.15188 0.58256 0.90558 1.00000
  O16 O 0.84812 0.41744 0.90558 1.00000
  O17 O 0.91744 0.34812 0.59442 1.00000
  O18 O 0.08256 0.65188 0.59442 1.00000
  O19 O 0.58256 0.84812 0.09442 1.00000
  O20 O 0.41744 0.15188 0.09442 1.00000
  O21 O 0.34812 0.08256 0.59442 1.00000
  O22 O 0.65188 0.91744 0.59442 1.00000
  O23 O 0.84812 0.41744 0.09442 1.00000
  O24 O 0.15188 0.58256 0.09442 1.00000

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