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YHo(PuS2)2

Alexandria ALEX

Alex-ID: agm032151477 · Space group: Imma (#74)

Basic Information

Formula
YHo(PuS2)2
Alex-ID
agm032151477
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
342.98
ų
Cell a
7.8572
Å
Cell b
7.8572
Å
Cell c
7.8572
Å
α angle
120.01
°
β angle
119.99
°
γ angle
90.00
°

Composition

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

Energy & Stability

Energy above hull
0.0002
eV/atom
Formation energy
-2.2389
eV/atom
Corrected total energy
-148.2535
eV
Raw total energy
-142.9458
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
27.9313
Total magnetisation
22.8760
μB

Additional Information

Prototype ID

ABC2D4_74_spg74

Decomposition

HoPuS2 YPuS2

Computed at

2025-01-16 07:14:32

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: agm032151477).

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 agm032151477
data_agm032151477
_cell_length_a     7.85716
_cell_length_b     7.85716
_cell_length_c     7.85716
_cell_angle_alpha  120.01190
_cell_angle_beta   119.99158
_cell_angle_gamma  89.99698
_cell_volume       342.98088
_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 0.50000 0.50000 1.00000
  Y2 Y 0.50000 0.50000 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 0.50000 0.00000 0.50000 1.00000
  Pu4 Pu 0.00000 0.00000 0.00000 1.00000
  S1 S 0.24730 0.25079 0.99651 1.00000
  S2 S 0.75428 0.25079 0.50349 1.00000
  S3 S 0.24572 0.74921 0.49651 1.00000
  S4 S 0.75270 0.74921 0.00349 1.00000
  S5 S 0.24829 0.74679 0.99850 1.00000
  S6 S 0.24829 0.24979 0.50150 1.00000
  S7 S 0.75171 0.75021 0.49850 1.00000
  S8 S 0.75171 0.25321 0.00150 1.00000
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