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Ce2PrPuS4

Alexandria ALEX

Alex-ID: agm032160540 · Space group: Imma (#74)

Basic Information

Formula
Ce2PrPuS4
Alex-ID
agm032160540
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
369.20
ų
Cell a
8.0533
Å
Cell b
8.0533
Å
Cell c
8.0533
Å
α angle
119.89
°
β angle
120.16
°
γ angle
89.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2PrPuS4
Ce
4.00 · 25.0%
Pr
2.00 · 12.5%
Pu
2.00 · 12.5%
S
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0099
eV/atom
Formation energy
-2.3021
eV/atom
Corrected total energy
-131.8199
eV
Raw total energy
-126.5123
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
30.7025
Total magnetisation
-9.1497
μB

Additional Information

Prototype ID

ABC2D4_877_spg5

Decomposition

Pr2Pu3S5 Ce5PuS6 Ce4PrS5

Computed at

2025-01-19 09:11:09

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: agm032160540).

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 agm032160540
data_agm032160540
_cell_length_a     8.05334
_cell_length_b     8.05334
_cell_length_c     8.05334
_cell_angle_alpha  119.88682
_cell_angle_beta   120.15745
_cell_angle_gamma  89.96182
_cell_volume       369.20210
_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
  Ce2 Ce 0.50000 0.00000 0.50000 1.00000
  Ce3 Ce 0.50000 0.00000 0.00000 1.00000
  Ce4 Ce 0.50000 0.50000 0.50000 1.00000
  Pr1 Pr 0.00000 0.50000 0.00000 1.00000
  Pr2 Pr 0.00000 0.00000 0.50000 1.00000
  Pu1 Pu 0.50000 0.50000 0.00000 1.00000
  Pu2 Pu 0.00000 0.50000 0.50000 1.00000
  S1 S 0.74799 0.74296 0.49498 1.00000
  S2 S 0.74799 0.25301 0.00502 1.00000
  S3 S 0.25201 0.74699 0.99498 1.00000
  S4 S 0.25201 0.25704 0.50502 1.00000
  S5 S 0.74362 0.74788 0.99574 1.00000
  S6 S 0.25215 0.74788 0.50426 1.00000
  S7 S 0.74785 0.25212 0.49574 1.00000
  S8 S 0.25638 0.25212 0.00426 1.00000
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