CsCr12Si8BrO28
Alexandria ALEXAlex-ID: agm010859862 · Space group: I4mm (#107)
Basic Information
Formula
CsCr12Si8BrO28
Alex-ID
agm010859862
Elements
5
Sites
50
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
764.32
ų
Cell a
10.0713
Å
Cell b
10.0713
Å
Cell c
10.0713
Å
α angle
115.37
°
β angle
115.37
°
γ angle
98.22
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
CsCr12Si8BrO28
Cs
1.00 · 2.0%
Cr
12.00 · 24.0%
Si
8.00 · 16.0%
Br
1.00 · 2.0%
O
28.00 · 56.0%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-2.5962
eV/atom
Corrected total energy
-430.0359
eV
Raw total energy
-386.2158
eV
Electronic Structure
Indirect band gap
2.2440
eV
Direct band gap
2.2440
eV
DOS at Fermi level
0.0000
Total magnetisation
48.0000
μB
Additional Information
Prototype ID
ABC8D12E28_0_spg107
Decomposition
CsCr12Si8BrO28
Computed at
2024-10-31 14:20:42.943369
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: agm010859862).
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 agm010859862
data_agm010859862
_cell_length_a 10.07134
_cell_length_b 10.07134
_cell_length_c 10.07134
_cell_angle_alpha 115.37446
_cell_angle_beta 115.37446
_cell_angle_gamma 98.21774
_cell_volume 764.32111
_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 0.99687 0.99687 0.00000 1.00000
Cr1 Cr 0.19373 0.49959 0.69414 1.00000
Cr2 Cr 0.80544 0.49959 0.30586 1.00000
Cr3 Cr 0.49959 0.80544 0.30586 1.00000
Cr4 Cr 0.49959 0.19373 0.69414 1.00000
Cr5 Cr 0.49687 0.72233 0.77453 1.00000
Cr6 Cr 0.94780 0.72233 0.22547 1.00000
Cr7 Cr 0.72233 0.94780 0.22547 1.00000
Cr8 Cr 0.72233 0.49687 0.77453 1.00000
Cr9 Cr 0.50210 0.27366 0.22844 1.00000
Cr10 Cr 0.04523 0.27366 0.77156 1.00000
Cr11 Cr 0.27366 0.04523 0.77156 1.00000
Cr12 Cr 0.27366 0.50210 0.22844 1.00000
Si1 Si 0.65561 0.65561 0.54125 1.00000
Si2 Si 0.11436 0.11436 0.45875 1.00000
Si3 Si 0.65561 0.11436 0.00000 1.00000
Si4 Si 0.11436 0.65561 0.00000 1.00000
Si5 Si 0.34187 0.34187 0.45781 1.00000
Si6 Si 0.88406 0.88406 0.54219 1.00000
Si7 Si 0.34187 0.88406 0.00000 1.00000
Si8 Si 0.88406 0.34187 0.00000 1.00000
Br1 Br 0.53948 0.53948 0.00000 1.00000
O1 O 0.81377 0.81377 0.62988 1.00000
O2 O 0.18389 0.18389 0.37012 1.00000
O3 O 0.81377 0.18389 0.00000 1.00000
O4 O 0.18389 0.81377 0.00000 1.00000
O5 O 0.65445 0.65445 0.70341 1.00000
O6 O 0.95104 0.95104 0.29659 1.00000
O7 O 0.65445 0.95104 0.00000 1.00000
O8 O 0.95104 0.65445 0.00000 1.00000
O9 O 0.34256 0.34256 0.29491 1.00000
O10 O 0.04765 0.04765 0.70509 1.00000
O11 O 0.34256 0.04765 0.00000 1.00000
O12 O 0.04765 0.34256 0.00000 1.00000
O13 O 0.31785 0.49874 0.57449 1.00000
O14 O 0.92425 0.74336 0.42551 1.00000
O15 O 0.31785 0.74336 0.81911 1.00000
O16 O 0.92425 0.49874 0.18089 1.00000
O17 O 0.49874 0.92425 0.18089 1.00000
O18 O 0.74336 0.31785 0.81911 1.00000
O19 O 0.49874 0.31785 0.57449 1.00000
O20 O 0.74336 0.92425 0.42551 1.00000
O21 O 0.67832 0.49889 0.42205 1.00000
O22 O 0.07684 0.25627 0.57795 1.00000
O23 O 0.67832 0.25627 0.17943 1.00000
O24 O 0.07684 0.49889 0.82057 1.00000
O25 O 0.49889 0.07684 0.82057 1.00000
O26 O 0.25627 0.67832 0.17943 1.00000
O27 O 0.49889 0.67832 0.42205 1.00000
O28 O 0.25627 0.07684 0.57795 1.00000
