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Ce3PS2

Alexandria ALEX

Alex-ID: agm034446889 · Space group: C2/m (#12)

Basic Information

Formula
Ce3PS2
Alex-ID
agm034446889
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
280.99
ų
Cell a
9.0471
Å
Cell b
9.0471
Å
Cell c
8.0797
Å
α angle
77.14
°
β angle
77.14
°
γ angle
25.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3PS2
Ce
6.00 · 50.0%
P
2.00 · 16.7%
S
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0039
eV/atom
Formation energy
-2.1019
eV/atom
Corrected total energy
-88.1561
eV
Raw total energy
-85.5023
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
26.8142
Total magnetisation
3.3947
μB

Additional Information

Prototype ID

AB2C3_32_spg12

Decomposition

Ce4PS3 Ce2PS

Computed at

2024-11-01 02:04:46.443457

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: agm034446889).

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 agm034446889
data_agm034446889
_cell_length_a     9.04712
_cell_length_b     9.04712
_cell_length_c     8.07968
_cell_angle_alpha  77.14186
_cell_angle_beta   77.14186
_cell_angle_gamma  25.87602
_cell_volume       280.99452
_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 0.33340 0.33340 0.58413 1.00000
  Ce2 Ce 0.66718 0.66718 0.91754 1.00000
  Ce3 Ce 0.66660 0.66660 0.41587 1.00000
  Ce4 Ce 0.00011 0.00011 0.24989 1.00000
  Ce5 Ce 0.99989 0.99989 0.75011 1.00000
  Ce6 Ce 0.33282 0.33282 0.08246 1.00000
  P1 P 0.83379 0.83379 0.83254 1.00000
  P2 P 0.16621 0.16621 0.16746 1.00000
  S1 S 0.50000 0.50000 0.50000 1.00000
  S2 S 0.50000 0.50000 0.00000 1.00000
  S3 S 0.83299 0.83299 0.33349 1.00000
  S4 S 0.16701 0.16701 0.66651 1.00000
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