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Ce3S5

Alexandria ALEX

Alex-ID: agm012425889 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula
Ce3S5
Alex-ID
agm012425889
Elements
2
Sites
16
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
371.74
ų
Cell a
4.1007
Å
Cell b
7.5217
Å
Cell c
12.0521
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3S5
Ce
6.00 · 37.5%
S
10.00 · 62.5%

Energy & Stability

Energy above hull
0.0483
eV/atom
Formation energy
-2.3313
eV/atom
Corrected total energy
-114.1782
eV
Raw total energy
-107.5435
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0020
eV
DOS at Fermi level
31.5971
Total magnetisation
4.0940
μB

Additional Information

Prototype ID

A3B5_55_spg55

Decomposition

Ce3S5

Computed at

2025-01-29 14:25:35

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: agm012425889).

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 agm012425889
data_agm012425889
_cell_length_a     4.10070
_cell_length_b     7.52169
_cell_length_c     12.05207
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       371.73625
_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 0.00000 0.02919 0.17426 1.00000
  Ce2 Ce 0.00000 0.97081 0.82574 1.00000
  Ce3 Ce 0.00000 0.47081 0.67426 1.00000
  Ce4 Ce 0.00000 0.52919 0.32574 1.00000
  Ce5 Ce 0.50000 0.00000 0.50000 1.00000
  Ce6 Ce 0.50000 0.50000 0.00000 1.00000
  S1 S 0.50000 0.50000 0.50000 1.00000
  S2 S 0.50000 0.00000 0.00000 1.00000
  S3 S 0.50000 0.32200 0.20309 1.00000
  S4 S 0.50000 0.67800 0.79691 1.00000
  S5 S 0.50000 0.17800 0.70309 1.00000
  S6 S 0.50000 0.82200 0.29691 1.00000
  S7 S 0.00000 0.16747 0.39643 1.00000
  S8 S 0.00000 0.83253 0.60357 1.00000
  S9 S 0.00000 0.33253 0.89643 1.00000
  S10 S 0.00000 0.66747 0.10357 1.00000
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