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Pr2Ho3PuS6

Alexandria ALEX

Alex-ID: agm034882206 · Space group: C2/m (#12)

Basic Information

Formula
Pr2Ho3PuS6
Alex-ID
agm034882206
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
265.85
ų
Cell a
8.8858
Å
Cell b
8.8858
Å
Cell c
7.9879
Å
α angle
76.95
°
β angle
103.05
°
γ angle
154.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Ho3PuS6
Pr
2.00 · 16.7%
Ho
3.00 · 25.0%
Pu
1.00 · 8.3%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0045
eV/atom
Formation energy
-2.3043
eV/atom
Corrected total energy
-90.0518
eV
Raw total energy
-86.0710
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0056
eV
DOS at Fermi level
8.2805
Total magnetisation
5.8592
μB

Additional Information

Prototype ID

AB2C3D6_201_spg12

Decomposition

Pr3Ho2PuS6 Ho5PuS6

Computed at

2025-02-03 07:31:44

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: agm034882206).

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 agm034882206
data_agm034882206
_cell_length_a     8.88581
_cell_length_b     8.88581
_cell_length_c     7.98790
_cell_angle_alpha  76.94821
_cell_angle_beta   103.05179
_cell_angle_gamma  154.32306
_cell_volume       265.85089
_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
  Pr1 Pr 0.16567 0.83433 0.33673 1.00000
  Pr2 Pr 0.83433 0.16567 0.66327 1.00000
  Ho1 Ho 0.50000 0.50000 0.00000 1.00000
  Ho2 Ho 0.83340 0.16660 0.17025 1.00000
  Ho3 Ho 0.16660 0.83340 0.82975 1.00000
  Pu1 Pu 0.50000 0.50000 0.50000 1.00000
  S1 S 0.66451 0.33549 0.59631 1.00000
  S2 S 0.33346 0.66654 0.92978 1.00000
  S3 S 0.33549 0.66451 0.40369 1.00000
  S4 S 0.00498 0.99502 0.75779 1.00000
  S5 S 0.99502 0.00498 0.24221 1.00000
  S6 S 0.66654 0.33346 0.07022 1.00000
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