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Ce2S4O17

Alexandria ALEX

Alex-ID: agm005259086 · Space group: Pm (#6)

Alexandria Database API

Basic Information

Formula
Ce2S4O17
Alex-ID
agm005259086
Elements
3
Sites
23
Space group
Pm (#6)
Crystal system
monoclinic
Volume
347.28
ų
Cell a
5.6229
Å
Cell b
6.8479
Å
Cell c
9.1581
Å
α angle
80.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2S4O17
Ce
2.00 · 8.7%
S
4.00 · 17.4%
O
17.00 · 73.9%

Energy & Stability

Energy above hull
0.1287
eV/atom
Formation energy
-2.3297
eV/atom
Corrected total energy
-166.2499
eV
Raw total energy
-151.6571
eV

Electronic Structure

Indirect band gap
0.1849
eV
Direct band gap
0.1904
eV
DOS at Fermi level
5.9766
Total magnetisation
2.4546
μB

Additional Information

Prototype ID

A2B4C17_8_spg6

Decomposition

CeSO5 SO12 Ce(SO4)2

Computed at

2023-05-09 14:42:30.963445

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: agm005259086).

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

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm005259086
data_agm005259086
_cell_length_a     5.62290
_cell_length_b     6.84787
_cell_length_c     9.15809
_cell_angle_alpha  80.00329
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       347.27709
_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 0.50000 0.20430 0.93371 1.00000
  Ce2 Ce 0.00000 0.82103 0.48198 1.00000
  S1 S 0.50000 0.74015 0.76037 1.00000
  S2 S 0.00000 0.18079 0.12011 1.00000
  S3 S 0.00000 0.28573 0.65505 1.00000
  S4 S 0.50000 0.85009 0.29737 1.00000
  O1 O 0.50000 0.56400 0.87798 1.00000
  O2 O 0.21724 0.30949 0.09231 1.00000
  O3 O 0.78276 0.30949 0.09231 1.00000
  O4 O 0.50000 0.92171 0.82836 1.00000
  O5 O 0.50000 0.94368 0.13806 1.00000
  O6 O 0.78383 0.28563 0.74876 1.00000
  O7 O 0.21617 0.28563 0.74876 1.00000
  O8 O 0.00000 0.04025 0.01478 1.00000
  O9 O 0.00000 0.46190 0.53760 1.00000
  O10 O 0.71578 0.74040 0.66654 1.00000
  O11 O 0.28422 0.74040 0.66654 1.00000
  O12 O 0.71627 0.72013 0.32586 1.00000
  O13 O 0.28373 0.72013 0.32586 1.00000
  O14 O 0.00000 0.08291 0.27762 1.00000
  O15 O 0.00000 0.10408 0.58738 1.00000
  O16 O 0.50000 0.99462 0.39844 1.00000
  O17 O 0.00000 0.67235 0.03444 1.00000
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