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HoPu3S4

Alexandria ALEX

Alex-ID: agm017378844 · Space group: Pmmm (#47)

Basic Information

Formula
HoPu3S4
Alex-ID
agm017378844
Elements
3
Sites
8
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
173.22
ų
Cell a
3.9425
Å
Cell b
5.5750
Å
Cell c
7.8809
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HoPu3S4
Ho
1.00 · 12.5%
Pu
3.00 · 37.5%
S
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0019
eV/atom
Formation energy
-2.1608
eV/atom
Corrected total energy
-81.3709
eV
Raw total energy
-78.7170
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0036
eV
DOS at Fermi level
24.8994
Total magnetisation
16.9737
μB

Additional Information

Prototype ID

AB3C4_67_spg6

Decomposition

HoPu7S8 HoPuS2

Computed at

2024-11-13 18:26:40.944066

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: agm017378844).

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 agm017378844
data_agm017378844
_cell_length_a     3.94250
_cell_length_b     5.57498
_cell_length_c     7.88091
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       173.21730
_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 0.00000 0.00000 0.00000 1.00000
  Pu1 Pu 0.50000 0.50000 0.24844 1.00000
  Pu2 Pu 0.00000 0.00000 0.50000 1.00000
  Pu3 Pu 0.50000 0.50000 0.75156 1.00000
  S1 S 0.00000 0.50000 0.50000 1.00000
  S2 S 0.50000 0.00000 0.75308 1.00000
  S3 S 0.00000 0.50000 0.00000 1.00000
  S4 S 0.50000 0.00000 0.24692 1.00000
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