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PmHo4Pu3S8

Alexandria ALEX

Alex-ID: agm043607607 · Space group: R-3m (#166)

Basic Information

Formula
PmHo4Pu3S8
Alex-ID
agm043607607
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
343.32
ų
Cell a
7.8830
Å
Cell b
7.8830
Å
Cell c
7.8830
Å
α angle
59.61
°
β angle
59.61
°
γ angle
59.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmHo4Pu3S8
Pm
1.00 · 6.3%
Ho
4.00 · 25.0%
Pu
3.00 · 18.8%
S
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0044
eV/atom
Formation energy
-2.2639
eV/atom
Corrected total energy
-135.3018
eV
Raw total energy
-129.9941
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
22.8650
Total magnetisation
17.2954
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

Ho2PuS3 Pm2PuS3 Ho3Pu2S5

Computed at

2024-11-01 09:25:16.079110

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: agm043607607).

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 agm043607607
data_agm043607607
_cell_length_a     7.88304
_cell_length_b     7.88304
_cell_length_c     7.88304
_cell_angle_alpha  59.60950
_cell_angle_beta   59.60950
_cell_angle_gamma  59.60950
_cell_volume       343.31606
_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
  Pm1 Pm 0.00000 0.00000 0.00000 1.00000
  Ho1 Ho 0.50000 0.50000 0.50000 1.00000
  Ho2 Ho 0.00000 0.00000 0.50000 1.00000
  Ho3 Ho 0.50000 0.00000 0.00000 1.00000
  Ho4 Ho 0.00000 0.50000 0.00000 1.00000
  Pu1 Pu 0.00000 0.50000 0.50000 1.00000
  Pu2 Pu 0.50000 0.00000 0.50000 1.00000
  Pu3 Pu 0.50000 0.50000 0.00000 1.00000
  S1 S 0.25425 0.74986 0.25425 1.00000
  S2 S 0.74986 0.25425 0.25425 1.00000
  S3 S 0.24822 0.24822 0.24822 1.00000
  S4 S 0.25425 0.25425 0.74986 1.00000
  S5 S 0.74575 0.74575 0.25014 1.00000
  S6 S 0.75178 0.75178 0.75178 1.00000
  S7 S 0.25014 0.74575 0.74575 1.00000
  S8 S 0.74575 0.25014 0.74575 1.00000
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