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LiPr2PuSe4

Alexandria ALEX

Alex-ID: agm004822342 · Space group: P2/m (#10)

Basic Information

Formula
LiPr2PuSe4
Alex-ID
agm004822342
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
207.40
ų
Cell a
4.2003
Å
Cell b
7.2296
Å
Cell c
7.2604
Å
α angle
70.17
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiPr2PuSe4
Li
1.00 · 12.5%
Pr
2.00 · 25.0%
Pu
1.00 · 12.5%
Se
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0198
eV/atom
Formation energy
-1.6670
eV/atom
Corrected total energy
-53.1122
eV
Raw total energy
-53.1122
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0030
eV
DOS at Fermi level
13.1149
Total magnetisation
5.7850
μB

Additional Information

Prototype ID

ABC2D4_343_spg10

Decomposition

LiPr3Se4 Pr2Pu3Se5 Pr2Se3 Li2Se

Computed at

2022-07-17 01:06:55.011903

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: agm004822342).

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 agm004822342
data_agm004822342
_cell_length_a     4.20031
_cell_length_b     7.22965
_cell_length_c     7.26043
_cell_angle_alpha  70.16588
_cell_angle_beta   89.99972
_cell_angle_gamma  89.99968
_cell_volume       207.39680
_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
  Li1 Li 0.00000 0.49999 0.50000 1.00000
  Pr1 Pr 0.00000 0.00000 1.00000 1.00000
  Pr2 Pr 0.50000 0.00000 0.50000 1.00000
  Pu1 Pu 0.50000 0.50000 1.00000 1.00000
  Se1 Se 0.00000 0.73720 0.75020 1.00000
  Se2 Se 1.00000 0.26280 0.24980 1.00000
  Se3 Se 0.50000 0.73665 0.25913 1.00000
  Se4 Se 0.50000 0.26335 0.74087 1.00000
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