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Ho5PuSe6

Alexandria ALEX

Alex-ID: agm035508307 · Space group: C2/m (#12)

Basic Information

Formula
Ho5PuSe6
Alex-ID
agm035508307
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
285.63
ų
Cell a
9.1067
Å
Cell b
9.1067
Å
Cell c
8.1523
Å
α angle
76.91
°
β angle
103.09
°
γ angle
154.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho5PuSe6
Ho
5.00 · 41.7%
Pu
1.00 · 8.3%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.7076
eV/atom
Corrected total energy
-78.6592
eV
Raw total energy
-78.6592
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0063
eV
DOS at Fermi level
9.1445
Total magnetisation
5.9999
μB

Additional Information

Prototype ID

AB5C6_53_spg71

Decomposition

Ho5PuSe6

Computed at

2024-12-09 15:58:01

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: agm035508307).

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 agm035508307
data_agm035508307
_cell_length_a     9.10666
_cell_length_b     9.10666
_cell_length_c     8.15230
_cell_angle_alpha  76.90699
_cell_angle_beta   103.09301
_cell_angle_gamma  154.25505
_cell_volume       285.62776
_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 0.83633 0.16367 0.17163 1.00000
  Ho2 Ho 0.16367 0.83633 0.82837 1.00000
  Ho3 Ho 0.50000 0.50000 0.00000 1.00000
  Ho4 Ho 0.83536 0.16464 0.66448 1.00000
  Ho5 Ho 0.16464 0.83536 0.33552 1.00000
  Pu1 Pu 0.50000 0.50000 0.50000 1.00000
  Se1 Se 0.33053 0.66947 0.41474 1.00000
  Se2 Se 0.66807 0.33193 0.08347 1.00000
  Se3 Se 0.66947 0.33053 0.58526 1.00000
  Se4 Se 0.99986 0.00014 0.75491 1.00000
  Se5 Se 0.00014 0.99986 0.24509 1.00000
  Se6 Se 0.33193 0.66807 0.91653 1.00000
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