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Ce3Ho(PuS2)4

Alexandria ALEX

Alex-ID: agm043607701 · Space group: R-3m (#166)

Basic Information

Formula
Ce3Ho(PuS2)4
Alex-ID
agm043607701
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
353.78
ų
Cell a
7.9357
Å
Cell b
7.9357
Å
Cell c
7.9357
Å
α angle
60.05
°
β angle
60.05
°
γ angle
60.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3Ho(PuS2)4
Ce
3.00 · 18.8%
Ho
1.00 · 6.3%
Pu
4.00 · 25.0%
S
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0055
eV/atom
Formation energy
-2.2336
eV/atom
Corrected total energy
-148.4646
eV
Raw total energy
-143.1569
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0027
eV
DOS at Fermi level
38.3580
Total magnetisation
24.2343
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

CePu3S4 Ce2PuS3 CeHo2(PuS2)3

Computed at

2024-12-12 08:00:42

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: agm043607701).

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 agm043607701
data_agm043607701
_cell_length_a     7.93569
_cell_length_b     7.93569
_cell_length_c     7.93569
_cell_angle_alpha  60.05014
_cell_angle_beta   60.05014
_cell_angle_gamma  60.05014
_cell_volume       353.77960
_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
  Ce2 Ce 0.00000 0.50000 0.00000 1.00000
  Ce3 Ce 0.50000 0.00000 0.00000 1.00000
  Ho1 Ho 0.50000 0.50000 0.50000 1.00000
  Pu1 Pu 0.00000 0.00000 0.00000 1.00000
  Pu2 Pu 0.00000 0.50000 0.50000 1.00000
  Pu3 Pu 0.50000 0.50000 0.00000 1.00000
  Pu4 Pu 0.50000 0.00000 0.50000 1.00000
  S1 S 0.74832 0.25698 0.74832 1.00000
  S2 S 0.74832 0.74832 0.25698 1.00000
  S3 S 0.74692 0.74692 0.74692 1.00000
  S4 S 0.25698 0.74832 0.74832 1.00000
  S5 S 0.74302 0.25168 0.25168 1.00000
  S6 S 0.25308 0.25308 0.25308 1.00000
  S7 S 0.25168 0.25168 0.74302 1.00000
  S8 S 0.25168 0.74302 0.25168 1.00000
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