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CeS2

Alexandria ALEX

Alex-ID: agm005239076 · Space group: P2_1/c (#14)

Basic Information

Formula
CeS2
Alex-ID
agm005239076
Elements
2
Sites
12
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
259.64
ų
Cell a
4.0307
Å
Cell b
7.9973
Å
Cell c
8.0547
Å
α angle
89.83
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeS2
Ce
4.00 · 33.3%
S
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0756
eV/atom
Formation energy
-2.1435
eV/atom
Corrected total energy
-82.4772
eV
Raw total energy
-77.1695
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0074
eV
DOS at Fermi level
24.4856
Total magnetisation
3.8013
μB

Additional Information

Prototype ID

AB2_367_spg14

Decomposition

CeS2

Computed at

2023-05-06 05:54:40.048075

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: agm005239076).

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 agm005239076
data_agm005239076
_cell_length_a     4.03072
_cell_length_b     7.99727
_cell_length_c     8.05475
_cell_angle_alpha  89.83111
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       259.64185
_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 0.71880 0.36990 0.72174 1.00000
  Ce2 Ce 0.21880 0.13010 0.27826 1.00000
  Ce3 Ce 0.28120 0.63010 0.27826 1.00000
  Ce4 Ce 0.78120 0.86990 0.72174 1.00000
  S1 S 0.16102 0.39140 0.99797 1.00000
  S2 S 0.66102 0.10860 0.00203 1.00000
  S3 S 0.83898 0.60860 0.00203 1.00000
  S4 S 0.33898 0.89140 0.99797 1.00000
  S5 S 0.76072 0.87544 0.36393 1.00000
  S6 S 0.26072 0.62456 0.63607 1.00000
  S7 S 0.23928 0.12456 0.63607 1.00000
  S8 S 0.73928 0.37544 0.36393 1.00000
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