Ce6Si4S17
Alexandria ALEXAlex-ID: agm005229665 · Space group: P-1 (#2)
Basic Information
Formula
Ce6Si4S17
Alex-ID
agm005229665
Elements
3
Sites
54
Space group
P-1 (#2)
Crystal system
triclinic
Volume
1,285.19
ų
Cell a
8.9830
Å
Cell b
10.0401
Å
Cell c
14.4057
Å
α angle
82.22
°
β angle
86.75
°
γ angle
89.22
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Ce6Si4S17
Ce
12.00 · 22.2%
Si
8.00 · 14.8%
S
34.00 · 63.0%
Energy & Stability
Energy above hull
0.0165
eV/atom
Formation energy
-1.8298
eV/atom
Corrected total energy
-353.7305
eV
Raw total energy
-331.1729
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
91.5774
Total magnetisation
7.9417
μB
Additional Information
Prototype ID
A4B6C17_1_spg2
Decomposition
Ce3S5 SiS2 Si
Computed at
2022-12-17 18:47:42.227194
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: agm005229665).
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 agm005229665
data_agm005229665
_cell_length_a 8.98297
_cell_length_b 10.04006
_cell_length_c 14.40566
_cell_angle_alpha 82.22204
_cell_angle_beta 86.74954
_cell_angle_gamma 89.22205
_cell_volume 1285.19355
_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
Ce1 Ce 0.17276 0.08705 0.65834 1.00000
Ce2 Ce 0.51862 0.27106 0.45822 1.00000
Ce3 Ce 0.60619 0.88302 0.81614 1.00000
Ce4 Ce 0.13244 0.43332 0.32348 1.00000
Ce5 Ce 0.41743 0.41859 0.83418 1.00000
Ce6 Ce 0.94957 0.23801 0.00095 1.00000
Ce7 Ce 0.39381 0.11698 0.18386 1.00000
Ce8 Ce 0.48138 0.72894 0.54178 1.00000
Ce9 Ce 0.86756 0.56668 0.67652 1.00000
Ce10 Ce 0.82724 0.91295 0.34166 1.00000
Ce11 Ce 0.05043 0.76199 0.99905 1.00000
Ce12 Ce 0.58257 0.58141 0.16582 1.00000
Si1 Si 0.77416 0.55946 0.39305 1.00000
Si2 Si 0.75093 0.55934 0.92297 1.00000
Si3 Si 0.25127 0.00267 0.41567 1.00000
Si4 Si 0.72993 0.93854 0.09910 1.00000
Si5 Si 0.27007 0.06146 0.90090 1.00000
Si6 Si 0.22584 0.44054 0.60695 1.00000
Si7 Si 0.24907 0.44066 0.07703 1.00000
Si8 Si 0.74873 0.99733 0.58433 1.00000
S1 S 0.74672 0.11470 0.16697 1.00000
S2 S 0.13428 0.21709 0.83300 1.00000
S3 S 0.20190 0.59003 0.69640 1.00000
S4 S 0.56954 0.64310 0.72160 1.00000
S5 S 0.01735 0.34437 0.60800 1.00000
S6 S 0.31377 0.51803 0.46860 1.00000
S7 S 0.39649 0.29883 0.65362 1.00000
S8 S 0.85704 0.02491 0.70636 1.00000
S9 S 0.46027 0.35225 0.04915 1.00000
S10 S 0.60351 0.70117 0.34638 1.00000
S11 S 0.88429 0.71083 0.83886 1.00000
S12 S 0.49270 0.12684 0.88456 1.00000
S13 S 0.24235 0.61517 0.14882 1.00000
S14 S 0.75765 0.38483 0.85118 1.00000
S15 S 0.83987 0.50197 0.05644 1.00000
S16 S 0.50730 0.87316 0.11544 1.00000
S17 S 0.19445 0.86707 0.53694 1.00000
S18 S 0.11571 0.28917 0.16114 1.00000
S19 S 0.82049 0.98079 0.95737 1.00000
S20 S 0.51342 0.98963 0.62399 1.00000
S21 S 0.86572 0.78291 0.16700 1.00000
S22 S 0.16013 0.49803 0.94356 1.00000
S23 S 0.53973 0.64775 0.95085 1.00000
S24 S 0.68623 0.48197 0.53140 1.00000
S25 S 0.17951 0.01921 0.04263 1.00000
S26 S 0.80555 0.13293 0.46306 1.00000
S27 S 0.48658 0.01037 0.37601 1.00000
S28 S 0.79574 0.80576 0.53976 1.00000
S29 S 0.25328 0.88530 0.83303 1.00000
S30 S 0.43046 0.35690 0.27840 1.00000
S31 S 0.14296 0.97509 0.29364 1.00000
S32 S 0.20426 0.19424 0.46024 1.00000
S33 S 0.98265 0.65563 0.39200 1.00000
S34 S 0.79810 0.40997 0.30360 1.00000
