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LaPr2(PuSe2)3

Alexandria ALEX

Alex-ID: agm034841150 · Space group: C2/m (#12)

Basic Information

Formula
LaPr2(PuSe2)3
Alex-ID
agm034841150
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
317.63
ų
Cell a
9.4206
Å
Cell b
9.4206
Å
Cell c
8.4428
Å
α angle
77.01
°
β angle
102.99
°
γ angle
154.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaPr2(PuSe2)3
La
1.00 · 8.3%
Pr
2.00 · 16.7%
Pu
3.00 · 25.0%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0121
eV/atom
Formation energy
-1.7218
eV/atom
Corrected total energy
-99.0958
eV
Raw total energy
-99.0958
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
28.8074
Total magnetisation
17.3222
μB

Additional Information

Prototype ID

AB2C3D6_201_spg12

Decomposition

La5PrSe6 La3PuSe4 Pr2Pu3Se5

Computed at

2024-12-04 11:53:55

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: agm034841150).

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 agm034841150
data_agm034841150
_cell_length_a     9.42056
_cell_length_b     9.42056
_cell_length_c     8.44279
_cell_angle_alpha  77.01324
_cell_angle_beta   102.98676
_cell_angle_gamma  154.17300
_cell_volume       317.63014
_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 0.50000 1.00000
  Pr1 Pr 0.83427 0.16573 0.66481 1.00000
  Pr2 Pr 0.16573 0.83427 0.33519 1.00000
  Pu1 Pu 0.50000 0.50000 0.00000 1.00000
  Pu2 Pu 0.16863 0.83137 0.83534 1.00000
  Pu3 Pu 0.83137 0.16863 0.16466 1.00000
  Se1 Se 0.33220 0.66780 0.40799 1.00000
  Se2 Se 0.66592 0.33408 0.07600 1.00000
  Se3 Se 0.66780 0.33220 0.59201 1.00000
  Se4 Se 0.99634 0.00366 0.23882 1.00000
  Se5 Se 0.00366 0.99634 0.76118 1.00000
  Se6 Se 0.33408 0.66592 0.92400 1.00000
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