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LaCe(PuS2)2

Alexandria ALEX

Alex-ID: agm033243740 · Space group: Imma (#74)

Basic Information

Formula
LaCe(PuS2)2
Alex-ID
agm033243740
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
369.15
ų
Cell a
8.0517
Å
Cell b
8.0517
Å
Cell c
8.0517
Å
α angle
120.05
°
β angle
119.93
°
γ angle
90.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaCe(PuS2)2
La
2.00 · 12.5%
Ce
2.00 · 12.5%
Pu
4.00 · 25.0%
S
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0076
eV/atom
Formation energy
-2.2630
eV/atom
Corrected total energy
-148.2782
eV
Raw total energy
-142.9706
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0115
eV
DOS at Fermi level
36.4588
Total magnetisation
24.0765
μB

Additional Information

Prototype ID

ABC2D4_760_spg74

Decomposition

La2PuS3 CePu3S4 Ce2PuS3

Computed at

2025-01-19 09:18:17

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: agm033243740).

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 agm033243740
data_agm033243740
_cell_length_a     8.05168
_cell_length_b     8.05168
_cell_length_c     8.05168
_cell_angle_alpha  120.04869
_cell_angle_beta   119.93226
_cell_angle_gamma  90.01653
_cell_volume       369.15265
_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
  La1 La 0.50000 0.00000 0.00000 1.00000
  La2 La 0.50000 0.50000 0.50000 1.00000
  Ce1 Ce 0.00000 0.00000 0.00000 1.00000
  Ce2 Ce 0.50000 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
  Pu3 Pu 0.00000 0.50000 0.00000 1.00000
  Pu4 Pu 0.00000 0.00000 0.50000 1.00000
  S1 S 0.24428 0.24977 0.50549 1.00000
  S2 S 0.24428 0.73879 0.99451 1.00000
  S3 S 0.75572 0.26121 0.00549 1.00000
  S4 S 0.75572 0.75023 0.49451 1.00000
  S5 S 0.24140 0.25256 0.98884 1.00000
  S6 S 0.76372 0.25256 0.51116 1.00000
  S7 S 0.23628 0.74744 0.48884 1.00000
  S8 S 0.75860 0.74744 0.01116 1.00000
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