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Ce5S9

Alexandria ALEX

Alex-ID: agm077723280 · Space group: I-4 (#82)

Basic Information

Formula
Ce5S9
Alex-ID
agm077723280
Elements
2
Sites
14
Space group
I-4 (#82)
Crystal system
tetragonal
Volume
357.44
ų
Cell a
8.0431
Å
Cell b
8.0431
Å
Cell c
8.0431
Å
α angle
99.91
°
β angle
99.91
°
γ angle
130.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce5S9
Ce
5.00 · 35.7%
S
9.00 · 64.3%

Energy & Stability

Energy above hull
0.0161
eV/atom
Formation energy
-2.2947
eV/atom
Corrected total energy
-98.9418
eV
Raw total energy
-92.9707
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
21.8751
Total magnetisation
2.1909
μB

Additional Information

Prototype ID

A5B9_0_spg5

Decomposition

CeS2 Ce3S5

Computed at

2025-01-10 09:07:37

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: agm077723280).

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 agm077723280
data_agm077723280
_cell_length_a     8.04307
_cell_length_b     8.04307
_cell_length_c     8.04307
_cell_angle_alpha  99.91284
_cell_angle_beta   99.91284
_cell_angle_gamma  130.97277
_cell_volume       357.43781
_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 0.57989 0.18010 0.83017 1.00000
  Ce2 Ce 0.25028 0.42011 0.60021 1.00000
  Ce3 Ce 0.34993 0.74972 0.16983 1.00000
  Ce4 Ce 0.81990 0.65007 0.39979 1.00000
  Ce5 Ce 0.00000 0.00000 0.00000 1.00000
  S1 S 0.84367 0.98992 0.32120 1.00000
  S2 S 0.47752 0.15633 0.14625 1.00000
  S3 S 0.66872 0.52248 0.67880 1.00000
  S4 S 0.01008 0.33128 0.85375 1.00000
  S5 S 0.35063 0.44750 0.28187 1.00000
  S6 S 0.93124 0.64937 0.09687 1.00000
  S7 S 0.16563 0.06876 0.71813 1.00000
  S8 S 0.55250 0.83437 0.90313 1.00000
  S9 S 0.25000 0.75000 0.50000 1.00000
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