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CsZnSBrO4

Alexandria ALEX

Alex-ID: agm011095660 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
CsZnSBrO4
Alex-ID
agm011095660
Elements
5
Sites
32
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
704.47
ų
Cell a
7.8904
Å
Cell b
9.9849
Å
Cell c
9.0256
Å
α angle
90.00
°
β angle
97.82
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsZnSBrO4
Cs
4.00 · 12.5%
Zn
4.00 · 12.5%
S
4.00 · 12.5%
Br
4.00 · 12.5%
O
16.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.0021
eV/atom
Corrected total energy
-175.1392
eV
Raw total energy
-161.2487
eV

Electronic Structure

Indirect band gap
4.3608
eV
Direct band gap
4.3608
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCDE4_11_spg14

Decomposition

CsZnSBrO4

Computed at

2025-01-29 01:20:32

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: agm011095660).

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 agm011095660
data_agm011095660
_cell_length_a     7.89041
_cell_length_b     9.98486
_cell_length_c     9.02562
_cell_angle_alpha  90.00000
_cell_angle_beta   97.82094
_cell_angle_gamma  90.00000
_cell_volume       704.46537
_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 0.85037 0.55859 0.18032 1.00000
  Cs2 Cs 0.14963 0.05859 0.31968 1.00000
  Cs3 Cs 0.85037 0.94141 0.68032 1.00000
  Cs4 Cs 0.14963 0.44141 0.81968 1.00000
  Zn1 Zn 0.58124 0.31127 0.55916 1.00000
  Zn2 Zn 0.58124 0.18873 0.05916 1.00000
  Zn3 Zn 0.41876 0.81127 0.94084 1.00000
  Zn4 Zn 0.41876 0.68873 0.44084 1.00000
  S1 S 0.40292 0.08424 0.75097 1.00000
  S2 S 0.59708 0.91576 0.24903 1.00000
  S3 S 0.59708 0.58424 0.74903 1.00000
  S4 S 0.40292 0.41576 0.25097 1.00000
  Br1 Br 0.13689 0.80247 0.00009 1.00000
  Br2 Br 0.86311 0.19753 0.99991 1.00000
  Br3 Br 0.86311 0.30247 0.49991 1.00000
  Br4 Br 0.13689 0.69753 0.50009 1.00000
  O1 O 0.52251 0.36212 0.14903 1.00000
  O2 O 0.39851 0.17816 0.88150 1.00000
  O3 O 0.39851 0.32184 0.38150 1.00000
  O4 O 0.48536 0.54575 0.30760 1.00000
  O5 O 0.76992 0.56649 0.82660 1.00000
  O6 O 0.23008 0.43351 0.17340 1.00000
  O7 O 0.60149 0.82184 0.11850 1.00000
  O8 O 0.60149 0.67816 0.61850 1.00000
  O9 O 0.47749 0.63788 0.85097 1.00000
  O10 O 0.47749 0.86212 0.35097 1.00000
  O11 O 0.52251 0.13788 0.64903 1.00000
  O12 O 0.51464 0.45425 0.69240 1.00000
  O13 O 0.51464 0.04575 0.19240 1.00000
  O14 O 0.76992 0.93351 0.32660 1.00000
  O15 O 0.23008 0.06649 0.67340 1.00000
  O16 O 0.48536 0.95425 0.80760 1.00000
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