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CePu2S3

Alexandria ALEX

Alex-ID: agm005650031 · Space group: Immm (#71)

Basic Information

Formula
CePu2S3
Alex-ID
agm005650031
Elements
3
Sites
6
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
134.22
ų
Cell a
3.9863
Å
Cell b
5.6298
Å
Cell c
6.9039
Å
α angle
114.06
°
β angle
106.78
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CePu2S3
Ce
1.00 · 16.7%
Pu
2.00 · 33.3%
S
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0042
eV/atom
Formation energy
-2.1862
eV/atom
Corrected total energy
-60.0972
eV
Raw total energy
-58.1068
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0043
eV
DOS at Fermi level
19.4075
Total magnetisation
12.2178
μB

Additional Information

Prototype ID

AB2C3_873_spg71

Decomposition

CePu3S4 Ce2PuS3

Computed at

2023-08-25 03:46:35.128262

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: agm005650031).

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 agm005650031
data_agm005650031
_cell_length_a     3.98631
_cell_length_b     5.62978
_cell_length_c     6.90387
_cell_angle_alpha  114.06209
_cell_angle_beta   106.78021
_cell_angle_gamma  90.00000
_cell_volume       134.21584
_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 0.50000 0.00000 1.00000
  Pu1 Pu 0.66613 0.16613 0.33226 1.00000
  Pu2 Pu 0.33387 0.83387 0.66774 1.00000
  S1 S 0.32852 0.32852 0.65705 1.00000
  S2 S 0.00000 0.00000 0.00000 1.00000
  S3 S 0.67148 0.67148 0.34295 1.00000
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