Cs3Ce(AsS4)2
Alexandria ALEXAlex-ID: agm011663023 · Space group: P2_1/c (#14)
Basic Information
Formula
Cs3Ce(AsS4)2
Alex-ID
agm011663023
Elements
4
Sites
56
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
1,916.50
ų
Cell a
9.8691
Å
Cell b
18.6048
Å
Cell c
10.4949
Å
α angle
90.00
°
β angle
95.98
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Cs3Ce(AsS4)2
Cs
12.00 · 21.4%
Ce
4.00 · 7.1%
As
8.00 · 14.3%
S
32.00 · 57.1%
Energy & Stability
Energy above hull
0.0131
eV/atom
Formation energy
-1.3050
eV/atom
Corrected total energy
-276.3676
eV
Raw total energy
-255.1369
eV
Electronic Structure
Indirect band gap
0.0091
eV
Direct band gap
0.0106
eV
DOS at Fermi level
30.9364
Total magnetisation
4.0814
μB
Additional Information
Prototype ID
AB2C3D8_78_spg14
Decomposition
CsAsS2 Cs3AsS4 CeS3
Computed at
2025-02-04 11:56:48
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: agm011663023).
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 agm011663023
data_agm011663023
_cell_length_a 9.86912
_cell_length_b 18.60481
_cell_length_c 10.49489
_cell_angle_alpha 90.00000
_cell_angle_beta 95.98399
_cell_angle_gamma 90.00000
_cell_volume 1916.49905
_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 0.87515 0.28235 0.87957 1.00000
Cs2 Cs 0.12485 0.78235 0.62043 1.00000
Cs3 Cs 0.12485 0.71765 0.12043 1.00000
Cs4 Cs 0.87515 0.21765 0.37957 1.00000
Cs5 Cs 0.41183 0.20807 0.83709 1.00000
Cs6 Cs 0.58817 0.70807 0.66291 1.00000
Cs7 Cs 0.58817 0.79193 0.16291 1.00000
Cs8 Cs 0.41183 0.29193 0.33709 1.00000
Cs9 Cs 0.25882 0.45575 0.98930 1.00000
Cs10 Cs 0.74118 0.95575 0.51070 1.00000
Cs11 Cs 0.74118 0.54425 0.01070 1.00000
Cs12 Cs 0.25882 0.04425 0.48930 1.00000
Ce1 Ce 0.76008 0.01301 0.99384 1.00000
Ce2 Ce 0.23992 0.51301 0.50616 1.00000
Ce3 Ce 0.23992 0.98699 0.00616 1.00000
Ce4 Ce 0.76008 0.48699 0.49384 1.00000
As1 As 0.00978 0.58897 0.72296 1.00000
As2 As 0.99022 0.08897 0.77704 1.00000
As3 As 0.99022 0.41103 0.27704 1.00000
As4 As 0.00978 0.91103 0.22296 1.00000
As5 As 0.52611 0.40512 0.70680 1.00000
As6 As 0.47389 0.90512 0.79320 1.00000
As7 As 0.47389 0.59488 0.29320 1.00000
As8 As 0.52611 0.09488 0.20680 1.00000
S1 S 0.92240 0.67607 0.82507 1.00000
S2 S 0.07760 0.17607 0.67493 1.00000
S3 S 0.07760 0.32393 0.17493 1.00000
S4 S 0.92240 0.82393 0.32507 1.00000
S5 S 0.76561 0.08686 0.74883 1.00000
S6 S 0.23439 0.58686 0.75117 1.00000
S7 S 0.23439 0.91314 0.25117 1.00000
S8 S 0.76561 0.41314 0.24883 1.00000
S9 S 0.91838 0.48385 0.75641 1.00000
S10 S 0.08162 0.98385 0.74359 1.00000
S11 S 0.08162 0.51615 0.24359 1.00000
S12 S 0.91838 0.01615 0.25641 1.00000
S13 S 0.97810 0.59938 0.51134 1.00000
S14 S 0.02190 0.09938 0.98866 1.00000
S15 S 0.02190 0.40062 0.48866 1.00000
S16 S 0.97810 0.90062 0.01134 1.00000
S17 S 0.56983 0.37910 0.90816 1.00000
S18 S 0.43017 0.87910 0.59184 1.00000
S19 S 0.43017 0.62090 0.09184 1.00000
S20 S 0.56983 0.12090 0.40816 1.00000
S21 S 0.67356 0.35159 0.59269 1.00000
S22 S 0.32644 0.85159 0.90731 1.00000
S23 S 0.32644 0.64841 0.40731 1.00000
S24 S 0.67356 0.14841 0.09269 1.00000
S25 S 0.31639 0.37613 0.63024 1.00000
S26 S 0.68361 0.87613 0.86976 1.00000
S27 S 0.68361 0.62387 0.36976 1.00000
S28 S 0.31639 0.12387 0.13024 1.00000
S29 S 0.45954 0.02161 0.83596 1.00000
S30 S 0.54046 0.52161 0.66404 1.00000
S31 S 0.54046 0.97839 0.16404 1.00000
S32 S 0.45954 0.47839 0.33596 1.00000
