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Ho5PuSe6

Alexandria ALEX

Alex-ID: agm006123710 · Space group: C2/m (#12)

Basic Information

Formula
Ho5PuSe6
Alex-ID
agm006123710
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
285.75
ų
Cell a
7.0694
Å
Cell b
7.0296
Å
Cell c
7.0373
Å
α angle
60.04
°
β angle
80.44
°
γ angle
70.59
°

Composition

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

Energy & Stability

Energy above hull
0.0027
eV/atom
Formation energy
-1.7049
eV/atom
Corrected total energy
-78.6273
eV
Raw total energy
-78.6273
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0057
eV
DOS at Fermi level
12.9174
Total magnetisation
6.0889
μB

Additional Information

Prototype ID

AB5C6_83_spg12

Decomposition

Ho5PuSe6

Computed at

2023-09-07 08:36:05.859134

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: agm006123710).

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 agm006123710
data_agm006123710
_cell_length_a     7.06938
_cell_length_b     7.02957
_cell_length_c     7.03734
_cell_angle_alpha  60.03654
_cell_angle_beta   80.44400
_cell_angle_gamma  70.58609
_cell_volume       285.74954
_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 0.16614 0.66772 1.00000
  Ho2 Ho 1.00000 0.33230 0.33540 1.00000
  Ho3 Ho 0.50000 0.50000 0.00000 1.00000
  Ho4 Ho 0.00000 0.66770 0.66460 1.00000
  Ho5 Ho 0.50000 0.83386 0.33228 1.00000
  Se1 Se 0.74699 0.08470 0.33686 1.00000
  Se2 Se 0.25301 0.57844 0.33686 1.00000
  Se3 Se 0.25122 0.25373 1.00000 1.00000
  Se4 Se 0.74878 0.74627 0.00000 1.00000
  Se5 Se 0.74699 0.42156 0.66314 1.00000
  Se6 Se 0.25301 0.91530 0.66314 1.00000
  Pu1 Pu 0.00000 0.00000 0.00000 1.00000
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