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Pu4HfSe8

Alexandria ALEX

Alex-ID: agm097607183 · Space group: P-3m1 (#164)

Basic Information

Formula
Pu4HfSe8
Alex-ID
agm097607183
Elements
3
Sites
13
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
380.34
ų
Cell a
8.2079
Å
Cell b
8.2079
Å
Cell c
6.5189
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu4HfSe8
Pu
4.00 · 30.8%
Hf
1.00 · 7.7%
Se
8.00 · 61.5%

Energy & Stability

Energy above hull
0.1452
eV/atom
Formation energy
-1.3092
eV/atom
Corrected total energy
-112.2261
eV
Raw total energy
-112.2261
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
36.2793
Total magnetisation
19.9746
μB

Additional Information

Prototype ID

AB4C8_344_spg12

Decomposition

Pu3Se4 PuSe2 HfSe2

Computed at

2025-06-18 18:03:27

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: agm097607183).

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 agm097607183
data_agm097607183
_cell_length_a     8.20788
_cell_length_b     8.20788
_cell_length_c     6.51889
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       380.33533
_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
  Pu1 Pu 0.00000 0.00000 0.00000 1.00000
  Pu2 Pu 0.00000 0.50000 0.00000 1.00000
  Pu3 Pu 0.50000 0.00000 0.00000 1.00000
  Pu4 Pu 0.50000 0.50000 0.00000 1.00000
  Hf1 Hf 0.00000 0.00000 0.50000 1.00000
  Se1 Se 0.15993 0.31986 0.73723 1.00000
  Se2 Se 0.15993 0.84007 0.73723 1.00000
  Se3 Se 0.66667 0.33333 0.77292 1.00000
  Se4 Se 0.68014 0.84007 0.73723 1.00000
  Se5 Se 0.31986 0.15993 0.26277 1.00000
  Se6 Se 0.33333 0.66667 0.22708 1.00000
  Se7 Se 0.84007 0.15993 0.26277 1.00000
  Se8 Se 0.84007 0.68014 0.26277 1.00000
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