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CePr4Th3S8

Alexandria ALEX

Alex-ID: agm078097202 · Space group: R-3m (#166)

Basic Information

Formula
CePr4Th3S8
Alex-ID
agm078097202
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
381.14
ų
Cell a
8.1460
Å
Cell b
8.1460
Å
Cell c
8.1460
Å
α angle
59.87
°
β angle
59.87
°
γ angle
59.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CePr4Th3S8
Ce
1.00 · 6.3%
Pr
4.00 · 25.0%
Th
3.00 · 18.8%
S
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0114
eV/atom
Formation energy
-2.2838
eV/atom
Corrected total energy
-116.8972
eV
Raw total energy
-111.5895
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0092
eV
DOS at Fermi level
9.7110
Total magnetisation
0.5860
μB

Additional Information

Prototype ID

AB3C4D8_146_spg166

Decomposition

PrTh3S4 CeTh3S4 CePr4S5

Computed at

2025-01-10 08:21:48

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: agm078097202).

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 agm078097202
data_agm078097202
_cell_length_a     8.14599
_cell_length_b     8.14599
_cell_length_c     8.14599
_cell_angle_alpha  59.87478
_cell_angle_beta   59.87478
_cell_angle_gamma  59.87478
_cell_volume       381.13740
_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 0.00000 1.00000
  Pr1 Pr 0.50000 0.00000 0.50000 1.00000
  Pr2 Pr 0.00000 0.50000 0.50000 1.00000
  Pr3 Pr 0.50000 0.50000 0.00000 1.00000
  Pr4 Pr 0.50000 0.50000 0.50000 1.00000
  Th1 Th 0.00000 0.50000 0.00000 1.00000
  Th2 Th 0.50000 0.00000 0.00000 1.00000
  Th3 Th 0.00000 0.00000 0.50000 1.00000
  S1 S 0.75196 0.24534 0.75196 1.00000
  S2 S 0.24804 0.75466 0.24804 1.00000
  S3 S 0.24534 0.75196 0.75196 1.00000
  S4 S 0.75466 0.24804 0.24804 1.00000
  S5 S 0.75196 0.75196 0.24534 1.00000
  S6 S 0.24804 0.24804 0.75466 1.00000
  S7 S 0.24896 0.24896 0.24896 1.00000
  S8 S 0.75104 0.75104 0.75104 1.00000
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