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Ho3Er2PuS6

Alexandria ALEX

Alex-ID: agm033236509 · Space group: C2/m (#12)

Basic Information

Formula
Ho3Er2PuS6
Alex-ID
agm033236509
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
249.19
ų
Cell a
8.6975
Å
Cell b
8.6975
Å
Cell c
7.7861
Å
α angle
76.94
°
β angle
103.06
°
γ angle
154.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho3Er2PuS6
Ho
3.00 · 25.0%
Er
2.00 · 16.7%
Pu
1.00 · 8.3%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0005
eV/atom
Formation energy
-2.2899
eV/atom
Corrected total energy
-89.4366
eV
Raw total energy
-85.4558
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0044
eV
DOS at Fermi level
7.5242
Total magnetisation
5.7988
μB

Additional Information

Prototype ID

AB2C3D6_201_spg12

Decomposition

Ho2Er3PuS6 Ho5PuS6

Computed at

2024-12-09 19:48:47

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: agm033236509).

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 agm033236509
data_agm033236509
_cell_length_a     8.69751
_cell_length_b     8.69751
_cell_length_c     7.78612
_cell_angle_alpha  76.94098
_cell_angle_beta   103.05902
_cell_angle_gamma  154.21958
_cell_volume       249.19047
_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 0.83604 0.16396 0.17140 1.00000
  Ho3 Ho 0.16396 0.83604 0.82860 1.00000
  Er1 Er 0.16518 0.83482 0.33583 1.00000
  Er2 Er 0.83482 0.16518 0.66417 1.00000
  Pu1 Pu 0.50000 0.50000 0.50000 1.00000
  S1 S 0.66932 0.33068 0.58395 1.00000
  S2 S 0.33210 0.66790 0.91524 1.00000
  S3 S 0.33068 0.66932 0.41605 1.00000
  S4 S 0.99932 0.00068 0.75363 1.00000
  S5 S 0.00068 0.99932 0.24637 1.00000
  S6 S 0.66790 0.33210 0.08476 1.00000
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