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YHo3(PuS2)4

Alexandria ALEX

Alex-ID: agm045148332 · Space group: R-3m (#166)

Basic Information

Formula
YHo3(PuS2)4
Alex-ID
agm045148332
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
342.06
ų
Cell a
7.8812
Å
Cell b
7.8812
Å
Cell c
7.8812
Å
α angle
59.48
°
β angle
59.48
°
γ angle
59.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YHo3(PuS2)4
Y
1.00 · 6.3%
Ho
3.00 · 18.8%
Pu
4.00 · 25.0%
S
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0020
eV/atom
Formation energy
-2.2345
eV/atom
Corrected total energy
-146.2973
eV
Raw total energy
-140.9896
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
30.9408
Total magnetisation
23.0594
μB

Additional Information

Prototype ID

AB3C4D8_63_spg12

Decomposition

HoPuS2 YPuS2

Computed at

2025-01-16 08:06:11

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: agm045148332).

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 agm045148332
data_agm045148332
_cell_length_a     7.88119
_cell_length_b     7.88119
_cell_length_c     7.88119
_cell_angle_alpha  59.48124
_cell_angle_beta   59.48124
_cell_angle_gamma  59.48124
_cell_volume       342.06225
_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
  Y1 Y 0.00000 0.00000 0.00000 1.00000
  Ho1 Ho 0.00000 0.50000 0.50000 1.00000
  Ho2 Ho 0.50000 0.50000 0.00000 1.00000
  Ho3 Ho 0.50000 0.00000 0.50000 1.00000
  Pu1 Pu 0.50000 0.50000 0.50000 1.00000
  Pu2 Pu 0.00000 0.50000 0.00000 1.00000
  Pu3 Pu 0.50000 0.00000 0.00000 1.00000
  Pu4 Pu 0.00000 0.00000 0.50000 1.00000
  S1 S 0.24902 0.24902 0.74714 1.00000
  S2 S 0.74714 0.24902 0.24902 1.00000
  S3 S 0.25196 0.25196 0.25196 1.00000
  S4 S 0.24902 0.74714 0.24902 1.00000
  S5 S 0.75098 0.25286 0.75098 1.00000
  S6 S 0.74804 0.74804 0.74804 1.00000
  S7 S 0.25286 0.75098 0.75098 1.00000
  S8 S 0.75098 0.75098 0.25286 1.00000
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