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Ho3(PuS2)4

Alexandria ALEX

Alex-ID: agm003384697 · Space group: C2/m (#12)

Basic Information

Formula
Ho3(PuS2)4
Alex-ID
agm003384697
Elements
3
Sites
15
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
340.24
ų
Cell a
7.8505
Å
Cell b
7.8411
Å
Cell c
7.8411
Å
α angle
89.92
°
β angle
120.13
°
γ angle
120.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho3(PuS2)4
Ho
3.00 · 20.0%
Pu
4.00 · 26.7%
S
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0298
eV/atom
Formation energy
-2.2322
eV/atom
Corrected total energy
-137.5652
eV
Raw total energy
-132.2575
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0032
eV
DOS at Fermi level
30.3294
Total magnetisation
-22.2084
μB

Additional Information

Prototype ID

A3B4C8_5_spg12

Decomposition

Ho3S4 PuS

Computed at

2022-03-13 13:00:49.841093

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: agm003384697).

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 agm003384697
data_agm003384697
_cell_length_a     7.85050
_cell_length_b     7.84111
_cell_length_c     7.84111
_cell_angle_alpha  89.92281
_cell_angle_beta   120.12520
_cell_angle_gamma  120.12520
_cell_volume       340.23648
_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
  Ho1 Ho 0.50000 0.50000 0.00000 1.00000
  Ho2 Ho 0.50000 0.00000 0.50000 1.00000
  Ho3 Ho 0.50000 0.50000 0.50000 1.00000
  Pu1 Pu 0.50000 0.00000 0.00000 1.00000
  Pu2 Pu 0.00000 0.50000 0.00000 1.00000
  Pu3 Pu 0.00000 0.00000 0.00000 1.00000
  Pu4 Pu 0.00000 0.00000 0.50000 1.00000
  S1 S 0.50457 0.25489 0.25489 1.00000
  S2 S 0.00000 0.74964 0.25036 1.00000
  S3 S 0.00247 0.25023 0.25023 1.00000
  S4 S 0.50000 0.74871 0.25129 1.00000
  S5 S 0.50000 0.25129 0.74871 1.00000
  S6 S 0.99753 0.74977 0.74977 1.00000
  S7 S 0.00000 0.25036 0.74964 1.00000
  S8 S 0.49543 0.74511 0.74511 1.00000
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