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PuPa5Se6

Alexandria ALEX

Alex-ID: agm006123713 · Space group: C2/m (#12)

Basic Information

Formula
PuPa5Se6
Alex-ID
agm006123713
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
287.16
ų
Cell a
7.0709
Å
Cell b
7.0709
Å
Cell c
7.0919
Å
α angle
99.61
°
β angle
99.61
°
γ angle
120.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuPa5Se6
Pa
5.00 · 41.7%
Se
6.00 · 50.0%
Pu
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0018
eV/atom
Formation energy
-1.2490
eV/atom
Corrected total energy
-97.7572
eV
Raw total energy
-97.7572
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0029
eV
DOS at Fermi level
24.5437
Total magnetisation
8.2533
μB

Additional Information

Prototype ID

AB5C6_78_spg12

Decomposition

PuPa3Se4 PaSe

Computed at

2023-09-07 13:29:09.021735

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: agm006123713).

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 agm006123713
data_agm006123713
_cell_length_a     7.07092
_cell_length_b     7.07092
_cell_length_c     7.09191
_cell_angle_alpha  99.61349
_cell_angle_beta   99.61351
_cell_angle_gamma  120.65166
_cell_volume       287.15993
_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
  Pa1 Pa 0.83410 0.16590 0.50000 1.00000
  Pa2 Pa 0.66718 0.33282 0.00000 1.00000
  Pa3 Pa 0.50000 0.50000 0.50000 1.00000
  Pa4 Pa 0.33282 0.66718 1.00000 1.00000
  Pa5 Pa 0.16590 0.83410 0.50000 1.00000
  Se1 Se 0.41507 0.08317 0.24883 1.00000
  Se2 Se 0.91683 0.58493 0.75117 1.00000
  Se3 Se 0.24989 0.24989 0.75198 1.00000
  Se4 Se 0.75011 0.75011 0.24802 1.00000
  Se5 Se 0.08317 0.41507 0.24883 1.00000
  Se6 Se 0.58493 0.91683 0.75117 1.00000
  Pu1 Pu 0.00000 0.00000 0.00000 1.00000
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