Cs9Fe2S7
Alexandria ALEXAlex-ID: agm006222010 · Space group: P2_13 (#198)
Basic Information
Formula
Cs9Fe2S7
Alex-ID
agm006222010
Elements
3
Sites
72
Space group
P2_13 (#198)
Crystal system
cubic
Volume
2,657.69
ų
Cell a
13.8516
Å
Cell b
13.8516
Å
Cell c
13.8516
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Cs9Fe2S7
Cs
36.00 · 50.0%
Fe
8.00 · 11.1%
S
28.00 · 38.9%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-1.2036
eV/atom
Corrected total energy
-300.7636
eV
Raw total energy
-282.1867
eV
Electronic Structure
Indirect band gap
0.5973
eV
Direct band gap
0.5986
eV
DOS at Fermi level
-0.5364
Total magnetisation
-4.0619
μB
Additional Information
Prototype ID
A2B7C9_0_spg205
Decomposition
Cs9Fe2S7
Computed at
2023-11-05 06:59:45
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: agm006222010).
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 agm006222010
data_agm006222010
_cell_length_a 13.85164
_cell_length_b 13.85164
_cell_length_c 13.85164
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 2657.68604
_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 0.20548 0.16509 0.50039 1.00000
Cs2 Cs 0.49961 0.70548 0.33491 1.00000
Cs3 Cs 0.66509 0.99961 0.79452 1.00000
Cs4 Cs 0.70548 0.33491 0.49961 1.00000
Cs5 Cs 0.99961 0.79452 0.66509 1.00000
Cs6 Cs 0.16509 0.50039 0.20548 1.00000
Cs7 Cs 0.79452 0.66509 0.99961 1.00000
Cs8 Cs 0.50039 0.20548 0.16509 1.00000
Cs9 Cs 0.33491 0.49961 0.70548 1.00000
Cs10 Cs 0.29452 0.83491 0.00039 1.00000
Cs11 Cs 0.00039 0.29452 0.83491 1.00000
Cs12 Cs 0.83491 0.00039 0.29452 1.00000
Cs13 Cs 0.71076 0.82683 0.54453 1.00000
Cs14 Cs 0.45547 0.21076 0.67317 1.00000
Cs15 Cs 0.32683 0.95547 0.28924 1.00000
Cs16 Cs 0.21076 0.67317 0.45547 1.00000
Cs17 Cs 0.95547 0.28924 0.32683 1.00000
Cs18 Cs 0.82683 0.54453 0.71076 1.00000
Cs19 Cs 0.28924 0.32683 0.95547 1.00000
Cs20 Cs 0.54453 0.71076 0.82683 1.00000
Cs21 Cs 0.67317 0.45547 0.21076 1.00000
Cs22 Cs 0.78924 0.17317 0.04453 1.00000
Cs23 Cs 0.04453 0.78924 0.17317 1.00000
Cs24 Cs 0.17317 0.04453 0.78924 1.00000
Cs25 Cs 0.08623 0.58623 0.91377 1.00000
Cs26 Cs 0.58623 0.91377 0.08623 1.00000
Cs27 Cs 0.91377 0.08623 0.58623 1.00000
Cs28 Cs 0.41377 0.41377 0.41377 1.00000
Cs29 Cs 0.26904 0.76904 0.73096 1.00000
Cs30 Cs 0.76904 0.73096 0.26904 1.00000
Cs31 Cs 0.73096 0.26904 0.76904 1.00000
Cs32 Cs 0.23096 0.23096 0.23096 1.00000
Cs33 Cs 0.44271 0.94271 0.55729 1.00000
Cs34 Cs 0.94271 0.55729 0.44271 1.00000
Cs35 Cs 0.55729 0.44271 0.94271 1.00000
Cs36 Cs 0.05729 0.05729 0.05729 1.00000
Fe1 Fe 0.92552 0.42552 0.07448 1.00000
Fe2 Fe 0.42552 0.07448 0.92552 1.00000
Fe3 Fe 0.07448 0.92552 0.42552 1.00000
Fe4 Fe 0.57448 0.57448 0.57448 1.00000
Fe5 Fe 0.59932 0.09932 0.40068 1.00000
Fe6 Fe 0.09932 0.40068 0.59932 1.00000
Fe7 Fe 0.40068 0.59932 0.09932 1.00000
Fe8 Fe 0.90068 0.90068 0.90068 1.00000
S1 S 0.66072 0.08968 0.55680 1.00000
S2 S 0.44320 0.16072 0.41032 1.00000
S3 S 0.58968 0.94320 0.33928 1.00000
S4 S 0.16072 0.41032 0.44320 1.00000
S5 S 0.94320 0.33928 0.58968 1.00000
S6 S 0.08968 0.55680 0.66072 1.00000
S7 S 0.33928 0.58968 0.94320 1.00000
S8 S 0.55680 0.66072 0.08968 1.00000
S9 S 0.41032 0.44320 0.16072 1.00000
S10 S 0.83928 0.91032 0.05680 1.00000
S11 S 0.05680 0.83928 0.91032 1.00000
S12 S 0.91032 0.05680 0.83928 1.00000
S13 S 0.18512 0.91848 0.54440 1.00000
S14 S 0.45560 0.68512 0.58152 1.00000
S15 S 0.41848 0.95560 0.81488 1.00000
S16 S 0.68512 0.58152 0.45560 1.00000
S17 S 0.95560 0.81488 0.41848 1.00000
S18 S 0.91848 0.54440 0.18512 1.00000
S19 S 0.81488 0.41848 0.95560 1.00000
S20 S 0.54440 0.18512 0.91848 1.00000
S21 S 0.58152 0.45560 0.68512 1.00000
S22 S 0.31488 0.08152 0.04440 1.00000
S23 S 0.04440 0.31488 0.08152 1.00000
S24 S 0.08152 0.04440 0.31488 1.00000
S25 S 0.69711 0.19711 0.30289 1.00000
S26 S 0.19711 0.30289 0.69711 1.00000
S27 S 0.30289 0.69711 0.19711 1.00000
S28 S 0.80289 0.80289 0.80289 1.00000
