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CePr4S5

Alexandria ALEX

Alex-ID: agm059237232 · Space group: C2/m (#12)

Basic Information

Formula
CePr4S5
Alex-ID
agm059237232
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
242.00
ų
Cell a
7.1013
Å
Cell b
7.1013
Å
Cell c
10.0452
Å
α angle
61.69
°
β angle
118.31
°
γ angle
146.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CePr4S5
Ce
1.00 · 10.0%
Pr
4.00 · 40.0%
S
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0028
eV/atom
Formation energy
-2.3599
eV/atom
Corrected total energy
-69.3058
eV
Raw total energy
-65.9885
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0014
eV
DOS at Fermi level
8.7596
Total magnetisation
0.8977
μB

Additional Information

Prototype ID

AB4C5_62_spg12

Decomposition

CePr4S5

Computed at

2024-12-06 08:22:39

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: agm059237232).

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 agm059237232
data_agm059237232
_cell_length_a     7.10125
_cell_length_b     7.10125
_cell_length_c     10.04518
_cell_angle_alpha  61.69065
_cell_angle_beta   118.30935
_cell_angle_gamma  146.64451
_cell_volume       241.99569
_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 0.00000 0.50000 1.00000
  Pr1 Pr 0.60155 0.39845 0.90135 1.00000
  Pr2 Pr 0.19906 0.80094 0.30213 1.00000
  Pr3 Pr 0.80094 0.19906 0.69787 1.00000
  Pr4 Pr 0.39845 0.60155 0.09865 1.00000
  S1 S 0.19857 0.80143 0.79642 1.00000
  S2 S 0.80143 0.19857 0.20358 1.00000
  S3 S 0.40336 0.59664 0.59900 1.00000
  S4 S 0.00000 0.00000 0.00000 1.00000
  S5 S 0.59664 0.40336 0.40100 1.00000
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