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Pu4PaSe5

Alexandria ALEX

Alex-ID: agm060299566 · Space group: Immm (#71)

Basic Information

Formula
Pu4PaSe5
Alex-ID
agm060299566
Elements
3
Sites
10
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
247.36
ų
Cell a
10.9251
Å
Cell b
10.9251
Å
Cell c
10.9251
Å
α angle
158.31
°
β angle
149.06
°
γ angle
38.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu4PaSe5
Pu
4.00 · 40.0%
Pa
1.00 · 10.0%
Se
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0181
eV/atom
Formation energy
-1.4380
eV/atom
Corrected total energy
-98.6589
eV
Raw total energy
-98.6589
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
34.6398
Total magnetisation
1.1260
μB

Additional Information

Prototype ID

AB4C5_34_spg71

Decomposition

PuPa3Se4 PuSe

Computed at

2025-01-21 23:42:18

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: agm060299566).

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 agm060299566
data_agm060299566
_cell_length_a     10.92513
_cell_length_b     10.92513
_cell_length_c     10.92513
_cell_angle_alpha  158.31438
_cell_angle_beta   149.06338
_cell_angle_gamma  38.09751
_cell_volume       247.36485
_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 0.90061 0.90061 0.00000 1.00000
  Pu2 Pu 0.30099 0.30099 0.00000 1.00000
  Pu3 Pu 0.69901 0.69901 0.00000 1.00000
  Pu4 Pu 0.09939 0.09939 0.00000 1.00000
  Pa1 Pa 0.50000 0.50000 0.00000 1.00000
  Se1 Se 0.59917 0.09917 0.50000 1.00000
  Se2 Se 0.79867 0.29867 0.50000 1.00000
  Se3 Se 0.20133 0.70133 0.50000 1.00000
  Se4 Se 0.00000 0.50000 0.50000 1.00000
  Se5 Se 0.40083 0.90083 0.50000 1.00000
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