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HoPu4Se5

Alexandria ALEX

Alex-ID: agm056416638 · Space group: C2/m (#12)

Basic Information

Formula
HoPu4Se5
Alex-ID
agm056416638
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
249.17
ų
Cell a
7.1544
Å
Cell b
7.1544
Å
Cell c
10.1201
Å
α angle
61.86
°
β angle
118.14
°
γ angle
146.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HoPu4Se5
Ho
1.00 · 10.0%
Pu
4.00 · 40.0%
Se
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0072
eV/atom
Formation energy
-1.5749
eV/atom
Corrected total energy
-95.1086
eV
Raw total energy
-95.1086
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
37.4001
Total magnetisation
23.2149
μB

Additional Information

Prototype ID

AB4C5_62_spg12

Decomposition

Ho2Pu3Se5 PuSe

Computed at

2024-12-09 16:06:58

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: agm056416638).

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 agm056416638
data_agm056416638
_cell_length_a     7.15437
_cell_length_b     7.15437
_cell_length_c     10.12007
_cell_angle_alpha  61.86086
_cell_angle_beta   118.13914
_cell_angle_gamma  146.44578
_cell_volume       249.16569
_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 0.00000 0.00000 0.50000 1.00000
  Pu1 Pu 0.60118 0.39882 0.90074 1.00000
  Pu2 Pu 0.19916 0.80084 0.30223 1.00000
  Pu3 Pu 0.80084 0.19916 0.69777 1.00000
  Pu4 Pu 0.39882 0.60118 0.09926 1.00000
  Se1 Se 0.19896 0.80104 0.79611 1.00000
  Se2 Se 0.80104 0.19896 0.20389 1.00000
  Se3 Se 0.40289 0.59711 0.59862 1.00000
  Se4 Se 0.00000 0.00000 0.00000 1.00000
  Se5 Se 0.59711 0.40289 0.40138 1.00000
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