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Ce(PaS3)2

Alexandria ALEX

Alex-ID: agm005644158 · Space group: C2/c (#15)

Basic Information

Formula
Ce(PaS3)2
Alex-ID
agm005644158
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
467.70
ų
Cell a
7.1425
Å
Cell b
8.6211
Å
Cell c
8.6211
Å
α angle
78.03
°
β angle
70.26
°
γ angle
70.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce(PaS3)2
Ce
2.00 · 11.1%
Pa
4.00 · 22.2%
S
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0935
eV/atom
Formation energy
-2.0829
eV/atom
Corrected total energy
-136.8846
eV
Raw total energy
-128.9231
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0055
eV
DOS at Fermi level
24.5433
Total magnetisation
4.1727
μB

Additional Information

Prototype ID

AB2C6_3_spg15

Decomposition

Ce(PaS3)2

Computed at

2023-07-09 17:29:48.255139

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: agm005644158).

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 agm005644158
data_agm005644158
_cell_length_a     7.14248
_cell_length_b     8.62108
_cell_length_c     8.62108
_cell_angle_alpha  78.02875
_cell_angle_beta   70.26480
_cell_angle_gamma  70.26480
_cell_volume       467.70076
_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 0.25000 0.33208 0.66792 1.00000
  Ce2 Ce 0.75000 0.66792 0.33208 1.00000
  Pa1 Pa 0.91138 0.84629 0.69025 1.00000
  Pa2 Pa 0.58862 0.30975 0.15371 1.00000
  Pa3 Pa 0.08862 0.15371 0.30975 1.00000
  Pa4 Pa 0.41138 0.69025 0.84629 1.00000
  S1 S 0.32084 0.66912 0.57709 1.00000
  S2 S 0.17916 0.42291 0.33088 1.00000
  S3 S 0.67916 0.33088 0.42291 1.00000
  S4 S 0.82084 0.57709 0.66912 1.00000
  S5 S 0.95735 0.89152 0.36469 1.00000
  S6 S 0.54265 0.63531 0.10848 1.00000
  S7 S 0.04265 0.10848 0.63531 1.00000
  S8 S 0.45735 0.36469 0.89152 1.00000
  S9 S 0.00258 0.75531 0.98010 1.00000
  S10 S 0.49742 0.01990 0.24469 1.00000
  S11 S 0.99742 0.24469 0.01990 1.00000
  S12 S 0.50258 0.98010 0.75531 1.00000
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