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Y2Pu3ThSe6

Alexandria ALEX

Alex-ID: agm004600295 · Space group: C2/m (#12)

Basic Information

Formula
Y2Pu3ThSe6
Alex-ID
agm004600295
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
299.46
ų
Cell a
4.1201
Å
Cell b
8.2741
Å
Cell c
9.2285
Å
α angle
102.12
°
β angle
102.90
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2Pu3ThSe6
Y
2.00 · 16.7%
Pu
3.00 · 25.0%
Th
1.00 · 8.3%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0072
eV/atom
Formation energy
-1.6270
eV/atom
Corrected total energy
-103.8117
eV
Raw total energy
-103.8117
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0079
eV
DOS at Fermi level
24.0199
Total magnetisation
5.9324
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

YPuSe2 PuThSe2

Computed at

2022-06-29 15:23:41.379346

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: agm004600295).

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 agm004600295
data_agm004600295
_cell_length_a     4.12008
_cell_length_b     8.27406
_cell_length_c     9.22850
_cell_angle_alpha  102.12090
_cell_angle_beta   102.89858
_cell_angle_gamma  90.00000
_cell_volume       299.46019
_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
  Y1 Y 0.83331 0.66301 0.66663 1.00000
  Y2 Y 0.16669 0.33699 0.33337 1.00000
  Pu1 Pu 0.50000 0.50000 0.00000 1.00000
  Pu2 Pu 0.83537 0.16375 0.67073 1.00000
  Pu3 Pu 0.16463 0.83625 0.32927 1.00000
  Th1 Th 0.50000 0.00000 0.00000 1.00000
  Se1 Se 0.33013 0.90984 0.66026 1.00000
  Se2 Se 0.66819 0.58369 0.33639 1.00000
  Se3 Se 0.66987 0.09016 0.33974 1.00000
  Se4 Se 0.00253 0.25791 0.00505 1.00000
  Se5 Se 0.99747 0.74209 0.99495 1.00000
  Se6 Se 0.33181 0.41631 0.66361 1.00000
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