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La2PuSe3

Alexandria ALEX

Alex-ID: agm039913166 · Space group: C2/m (#12)

Basic Information

Formula
La2PuSe3
Alex-ID
agm039913166
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
328.47
ų
Cell a
9.5369
Å
Cell b
9.5369
Å
Cell c
8.5390
Å
α angle
76.88
°
β angle
76.88
°
γ angle
25.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2PuSe3
La
4.00 · 33.3%
Pu
2.00 · 16.7%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0041
eV/atom
Formation energy
-1.8426
eV/atom
Corrected total energy
-91.4288
eV
Raw total energy
-91.4288
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
20.8868
Total magnetisation
11.6963
μB

Additional Information

Prototype ID

AB2C3_367_spg8

Decomposition

La3PuSe4 PuSe

Computed at

2024-11-08 22:44:56.532665

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: agm039913166).

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 agm039913166
data_agm039913166
_cell_length_a     9.53691
_cell_length_b     9.53691
_cell_length_c     8.53895
_cell_angle_alpha  76.88346
_cell_angle_beta   76.88346
_cell_angle_gamma  25.77820
_cell_volume       328.47251
_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
  La1 La 0.50000 0.50000 0.00000 1.00000
  La2 La 0.16550 0.16550 0.66771 1.00000
  La3 La 0.83450 0.83450 0.33229 1.00000
  La4 La 0.50000 0.50000 0.50000 1.00000
  Pu1 Pu 0.16754 0.16754 0.16525 1.00000
  Pu2 Pu 0.83246 0.83246 0.83475 1.00000
  Se1 Se 0.66750 0.66750 0.40811 1.00000
  Se2 Se 0.33068 0.33068 0.07620 1.00000
  Se3 Se 0.33250 0.33250 0.59189 1.00000
  Se4 Se 0.99645 0.99645 0.75196 1.00000
  Se5 Se 0.00355 0.00355 0.24804 1.00000
  Se6 Se 0.66932 0.66932 0.92380 1.00000
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