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La2Dy3PuSe6

Alexandria ALEX

Alex-ID: agm044155979 · Space group: C2/m (#12)

Basic Information

Formula
La2Dy3PuSe6
Alex-ID
agm044155979
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
307.02
ų
Cell a
9.3254
Å
Cell b
9.3254
Å
Cell c
8.3698
Å
α angle
77.04
°
β angle
102.96
°
γ angle
154.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Dy3PuSe6
La
2.00 · 16.7%
Dy
3.00 · 25.0%
Pu
1.00 · 8.3%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0055
eV/atom
Formation energy
-1.8062
eV/atom
Corrected total energy
-80.6165
eV
Raw total energy
-80.6165
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0151
eV
DOS at Fermi level
10.5051
Total magnetisation
5.9921
μB

Additional Information

Prototype ID

AB2C3D6_521_spg12

Decomposition

Dy2PuSe3 La4DySe5 Dy3PuSe4

Computed at

2025-02-03 03:58:40

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: agm044155979).

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 agm044155979
data_agm044155979
_cell_length_a     9.32537
_cell_length_b     9.32537
_cell_length_c     8.36977
_cell_angle_alpha  77.03587
_cell_angle_beta   102.96413
_cell_angle_gamma  154.31384
_cell_volume       307.01829
_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 0.83501 0.16499 0.66516 1.00000
  La2 La 0.16499 0.83501 0.33484 1.00000
  Dy1 Dy 0.50000 0.50000 0.00000 1.00000
  Dy2 Dy 0.16710 0.83290 0.83101 1.00000
  Dy3 Dy 0.83290 0.16710 0.16899 1.00000
  Pu1 Pu 0.50000 0.50000 0.50000 1.00000
  Se1 Se 0.33509 0.66491 0.40452 1.00000
  Se2 Se 0.66624 0.33376 0.07077 1.00000
  Se3 Se 0.66491 0.33509 0.59548 1.00000
  Se4 Se 0.99464 0.00536 0.24247 1.00000
  Se5 Se 0.00536 0.99464 0.75753 1.00000
  Se6 Se 0.33376 0.66624 0.92923 1.00000
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