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La2Pu3ThSe6

Alexandria ALEX

Alex-ID: agm026763404 · Space group: C2/m (#12)

Basic Information

Formula
La2Pu3ThSe6
Alex-ID
agm026763404
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
316.03
ų
Cell a
7.2589
Å
Cell b
7.2589
Å
Cell c
7.3356
Å
α angle
80.51
°
β angle
99.49
°
γ angle
60.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Pu3ThSe6
La
2.00 · 16.7%
Pu
3.00 · 25.0%
Th
1.00 · 8.3%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0077
eV/atom
Formation energy
-1.6879
eV/atom
Corrected total energy
-101.4715
eV
Raw total energy
-101.4715
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
24.7223
Total magnetisation
17.3145
μB

Additional Information

Prototype ID

AB2C3D6_570_spg8

Decomposition

Pu3ThSe4 La3PuSe4 PuThSe2

Computed at

2025-02-26 03:08:49

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: agm026763404).

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 agm026763404
data_agm026763404
_cell_length_a     7.25887
_cell_length_b     7.25887
_cell_length_c     7.33561
_cell_angle_alpha  80.50560
_cell_angle_beta   99.49440
_cell_angle_gamma  60.00844
_cell_volume       316.02947
_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 0.33345 0.33345 0.50000 1.00000
  La2 La 0.66655 0.66655 0.50000 1.00000
  Pu1 Pu 0.16819 0.16819 0.00000 1.00000
  Pu2 Pu 0.83181 0.83181 0.00000 1.00000
  Pu3 Pu 0.50000 0.50000 0.00000 1.00000
  Th1 Th 0.00000 0.00000 0.50000 1.00000
  Se1 Se 0.41651 0.91306 0.76087 1.00000
  Se2 Se 0.24198 0.75802 0.23778 1.00000
  Se3 Se 0.58349 0.08694 0.23913 1.00000
  Se4 Se 0.08694 0.58349 0.76087 1.00000
  Se5 Se 0.75802 0.24198 0.76222 1.00000
  Se6 Se 0.91306 0.41651 0.23913 1.00000
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