CsFe12Si8ClO28
Alexandria ALEXAlex-ID: agm010860095 · Space group: I4mm (#107)
Basic Information
Formula
CsFe12Si8ClO28
Alex-ID
agm010860095
Elements
5
Sites
50
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
765.85
ų
Cell a
10.0793
Å
Cell b
10.0793
Å
Cell c
10.0793
Å
α angle
115.41
°
β angle
115.41
°
γ angle
98.15
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
CsFe12Si8ClO28
Cs
1.00 · 2.0%
Fe
12.00 · 24.0%
Si
8.00 · 16.0%
Cl
1.00 · 2.0%
O
28.00 · 56.0%
Energy & Stability
Energy above hull
0.0539
eV/atom
Formation energy
-2.4562
eV/atom
Corrected total energy
-408.6853
eV
Raw total energy
-356.2252
eV
Electronic Structure
Indirect band gap
2.5279
eV
Direct band gap
2.5294
eV
DOS at Fermi level
0.0000
Total magnetisation
48.0845
μB
Additional Information
Prototype ID
ABC8D12E28_0_spg107
Decomposition
Fe2SiO4 CsCl SiO2
Computed at
2024-09-22 17:12:31.081904
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: agm010860095).
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 agm010860095
data_agm010860095
_cell_length_a 10.07926
_cell_length_b 10.07926
_cell_length_c 10.07926
_cell_angle_alpha 115.41299
_cell_angle_beta 115.41299
_cell_angle_gamma 98.14739
_cell_volume 765.85244
_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 0.99047 0.99047 0.00000 1.00000
Fe1 Fe 0.18336 0.49821 0.68515 1.00000
Fe2 Fe 0.81307 0.49821 0.31485 1.00000
Fe3 Fe 0.49821 0.81307 0.31485 1.00000
Fe4 Fe 0.49821 0.18336 0.68515 1.00000
Fe5 Fe 0.50314 0.71844 0.78470 1.00000
Fe6 Fe 0.93374 0.71844 0.21530 1.00000
Fe7 Fe 0.71844 0.93374 0.21530 1.00000
Fe8 Fe 0.71844 0.50314 0.78470 1.00000
Fe9 Fe 0.49959 0.27102 0.22857 1.00000
Fe10 Fe 0.04246 0.27102 0.77143 1.00000
Fe11 Fe 0.27102 0.04246 0.77143 1.00000
Fe12 Fe 0.27102 0.49959 0.22857 1.00000
Si1 Si 0.65470 0.65470 0.53987 1.00000
Si2 Si 0.11483 0.11483 0.46013 1.00000
Si3 Si 0.65470 0.11483 0.00000 1.00000
Si4 Si 0.11483 0.65470 0.00000 1.00000
Si5 Si 0.34053 0.34053 0.45934 1.00000
Si6 Si 0.88119 0.88119 0.54066 1.00000
Si7 Si 0.34053 0.88119 0.00000 1.00000
Si8 Si 0.88119 0.34053 0.00000 1.00000
Cl1 Cl 0.62095 0.62095 0.00000 1.00000
O1 O 0.81358 0.81358 0.63165 1.00000
O2 O 0.18193 0.18193 0.36835 1.00000
O3 O 0.81358 0.18193 0.00000 1.00000
O4 O 0.18193 0.81358 0.00000 1.00000
O5 O 0.65365 0.65365 0.70118 1.00000
O6 O 0.95247 0.95247 0.29882 1.00000
O7 O 0.65365 0.95247 0.00000 1.00000
O8 O 0.95247 0.65365 0.00000 1.00000
O9 O 0.34366 0.34366 0.29765 1.00000
O10 O 0.04601 0.04601 0.70235 1.00000
O11 O 0.34366 0.04601 0.00000 1.00000
O12 O 0.04601 0.34366 0.00000 1.00000
O13 O 0.31468 0.49545 0.57602 1.00000
O14 O 0.91943 0.73866 0.42398 1.00000
O15 O 0.31468 0.73866 0.81923 1.00000
O16 O 0.91943 0.49545 0.18077 1.00000
O17 O 0.49545 0.91943 0.18077 1.00000
O18 O 0.73866 0.31468 0.81923 1.00000
O19 O 0.49545 0.31468 0.57602 1.00000
O20 O 0.73866 0.91943 0.42398 1.00000
O21 O 0.67628 0.49785 0.41848 1.00000
O22 O 0.07936 0.25780 0.58152 1.00000
O23 O 0.67628 0.25780 0.17844 1.00000
O24 O 0.07936 0.49785 0.82156 1.00000
O25 O 0.49785 0.07936 0.82156 1.00000
O26 O 0.25780 0.67628 0.17844 1.00000
O27 O 0.49785 0.67628 0.41848 1.00000
O28 O 0.25780 0.07936 0.58152 1.00000
