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Cs4IBrO

Alexandria ALEX

Alex-ID: agm005049092 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
Cs4IBrO
Alex-ID
agm005049092
Elements
4
Sites
14
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
721.38
ų
Cell a
8.6443
Å
Cell b
8.1474
Å
Cell c
10.7789
Å
α angle
90.00
°
β angle
108.15
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs4IBrO
Cs
8.00 · 57.1%
I
2.00 · 14.3%
Br
2.00 · 14.3%
O
2.00 · 14.3%

Energy & Stability

Energy above hull
0.0367
eV/atom
Formation energy
-1.4739
eV/atom
Corrected total energy
-43.8482
eV
Raw total energy
-42.4436
eV

Electronic Structure

Indirect band gap
1.3691
eV
Direct band gap
1.4032
eV
DOS at Fermi level
-0.0043
Total magnetisation
0.2809
μB

Additional Information

Prototype ID

ABCD4_608_spg11

Decomposition

CsBr Cs3IO

Computed at

2022-08-01 03:54:43.977734

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: agm005049092).

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 agm005049092
data_agm005049092
_cell_length_a     8.64434
_cell_length_b     8.14743
_cell_length_c     10.77888
_cell_angle_alpha  90.00000
_cell_angle_beta   108.14869
_cell_angle_gamma  90.00000
_cell_volume       721.38138
_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 0.97880 0.49263 0.73569 1.00000
  Cs2 Cs 0.02120 0.99263 0.26431 1.00000
  Cs3 Cs 0.02120 0.50737 0.26431 1.00000
  Cs4 Cs 0.97880 0.00737 0.73569 1.00000
  Cs5 Cs 0.40647 0.75000 0.14873 1.00000
  Cs6 Cs 0.59353 0.25000 0.85127 1.00000
  Cs7 Cs 0.41804 0.75000 0.56359 1.00000
  Cs8 Cs 0.58196 0.25000 0.43641 1.00000
  I1 I 0.73785 0.75000 0.94146 1.00000
  I2 I 0.26215 0.25000 0.05854 1.00000
  Br1 Br 0.77246 0.75000 0.43966 1.00000
  Br2 Br 0.22754 0.25000 0.56034 1.00000
  O1 O 0.23317 0.75000 0.31657 1.00000
  O2 O 0.76683 0.25000 0.68343 1.00000
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