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CeHo(PuS2)2

Alexandria ALEX

Alex-ID: agm046559302 · Space group: Imma (#74)

Basic Information

Formula
CeHo(PuS2)2
Alex-ID
agm046559302
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
349.71
ų
Cell a
7.9078
Å
Cell b
7.9078
Å
Cell c
7.9078
Å
α angle
120.04
°
β angle
119.94
°
γ angle
90.02
°

Composition

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

Energy & Stability

Energy above hull
0.0067
eV/atom
Formation energy
-2.2318
eV/atom
Corrected total energy
-147.0812
eV
Raw total energy
-141.7735
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
34.7501
Total magnetisation
23.8644
μB

Additional Information

Prototype ID

ABC2D4_74_spg74

Decomposition

CePu3S4 Ce2PuS3 CeHo2(PuS2)3

Computed at

2025-01-25 06:30:26

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: agm046559302).

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 agm046559302
data_agm046559302
_cell_length_a     7.90777
_cell_length_b     7.90777
_cell_length_c     7.90777
_cell_angle_alpha  120.03661
_cell_angle_beta   119.94397
_cell_angle_gamma  90.01684
_cell_volume       349.71199
_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 0.50000 0.00000 0.50000 1.00000
  Ce2 Ce 0.00000 0.00000 0.00000 1.00000
  Ho1 Ho 0.00000 0.50000 0.00000 1.00000
  Ho2 Ho 0.00000 0.00000 0.50000 1.00000
  Pu1 Pu 0.50000 0.00000 0.00000 1.00000
  Pu2 Pu 0.50000 0.50000 0.50000 1.00000
  Pu3 Pu 0.00000 0.50000 0.50000 1.00000
  Pu4 Pu 0.50000 0.50000 0.00000 1.00000
  S1 S 0.75116 0.74766 0.00350 1.00000
  S2 S 0.24416 0.74766 0.49650 1.00000
  S3 S 0.75584 0.25234 0.50350 1.00000
  S4 S 0.24884 0.25234 0.99650 1.00000
  S5 S 0.24835 0.74279 0.99444 1.00000
  S6 S 0.24835 0.25391 0.50556 1.00000
  S7 S 0.75165 0.74609 0.49444 1.00000
  S8 S 0.75165 0.25721 0.00556 1.00000
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