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Ce3Pr3S8

Alexandria ALEX

Alex-ID: agm009909757 · Space group: C2 (#5)

Basic Information

Formula
Ce3Pr3S8
Alex-ID
agm009909757
Elements
3
Sites
14
Space group
C2 (#5)
Crystal system
monoclinic
Volume
318.30
ų
Cell a
7.4410
Å
Cell b
7.4410
Å
Cell c
8.6113
Å
α angle
54.79
°
β angle
54.79
°
γ angle
70.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3Pr3S8
Ce
3.00 · 21.4%
Pr
3.00 · 21.4%
S
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0293
eV/atom
Formation energy
-2.3976
eV/atom
Corrected total energy
-98.7390
eV
Raw total energy
-93.4314
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0062
eV
DOS at Fermi level
19.4157
Total magnetisation
4.5992
μB

Additional Information

Prototype ID

A3B3C8_7_spg5

Decomposition

Ce2S3 Pr2S3 CeS

Computed at

2024-05-05 19:45:52.571283

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: agm009909757).

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 agm009909757
data_agm009909757
_cell_length_a     7.44103
_cell_length_b     7.44103
_cell_length_c     8.61128
_cell_angle_alpha  54.79139
_cell_angle_beta   54.79139
_cell_angle_gamma  70.53468
_cell_volume       318.30202
_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 0.00184 0.49963 0.12532 1.00000
  Ce2 Ce 0.62839 0.37161 0.00000 1.00000
  Ce3 Ce 0.50037 0.99816 0.87468 1.00000
  Pr1 Pr 0.37033 0.62967 0.50000 1.00000
  Pr2 Pr 0.12720 0.12911 0.62227 1.00000
  Pr3 Pr 0.87089 0.87280 0.37773 1.00000
  S1 S 0.39960 0.74917 0.75274 1.00000
  S2 S 0.75182 0.89922 0.09814 1.00000
  S3 S 0.10078 0.24818 0.90186 1.00000
  S4 S 0.74739 0.39942 0.60214 1.00000
  S5 S 0.89909 0.74913 0.75207 1.00000
  S6 S 0.25083 0.60040 0.24726 1.00000
  S7 S 0.60058 0.25261 0.39786 1.00000
  S8 S 0.25087 0.10091 0.24793 1.00000
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