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La5(PuS6)2

Alexandria ALEX

Alex-ID: agm003370237 · Space group: C2/m (#12)

Basic Information

Formula
La5(PuS6)2
Alex-ID
agm003370237
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
524.38
ų
Cell a
7.5807
Å
Cell b
8.7456
Å
Cell c
9.2041
Å
α angle
105.75
°
β angle
90.00
°
γ angle
115.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La5(PuS6)2
La
5.00 · 26.3%
Pu
2.00 · 10.5%
S
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0715
eV/atom
Formation energy
-2.2689
eV/atom
Corrected total energy
-145.9402
eV
Raw total energy
-137.9787
eV

Electronic Structure

Indirect band gap
0.0228
eV
Direct band gap
0.0711
eV
DOS at Fermi level
14.3471
Total magnetisation
7.0000
μB

Additional Information

Prototype ID

A2B5C12_37_spg12

Decomposition

La10S19 Pu2S3 La2S3

Computed at

2022-02-08 11:05:19.040941

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: agm003370237).

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 agm003370237
data_agm003370237
_cell_length_a     7.58065
_cell_length_b     8.74562
_cell_length_c     9.20414
_cell_angle_alpha  105.75081
_cell_angle_beta   90.00000
_cell_angle_gamma  115.68332
_cell_volume       524.38463
_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 0.29676 0.59353 0.63776 1.00000
  La2 La 0.31014 0.62029 0.17328 1.00000
  La3 La 0.00000 0.00000 0.50000 1.00000
  La4 La 0.68986 0.37971 0.82672 1.00000
  La5 La 0.70324 0.40647 0.36224 1.00000
  Pu1 Pu 0.74923 0.00000 0.00000 1.00000
  Pu2 Pu 0.25077 0.00000 0.00000 1.00000
  S1 S 0.99863 0.99726 0.19081 1.00000
  S2 S 0.09682 0.65625 0.91328 1.00000
  S3 S 0.55943 0.65625 0.91328 1.00000
  S4 S 0.10079 0.69944 0.43073 1.00000
  S5 S 0.59865 0.69944 0.43073 1.00000
  S6 S 0.49777 0.99554 0.79414 1.00000
  S7 S 0.50223 0.00446 0.20586 1.00000
  S8 S 0.89921 0.30056 0.56927 1.00000
  S9 S 0.40135 0.30056 0.56927 1.00000
  S10 S 0.90318 0.34375 0.08672 1.00000
  S11 S 0.44057 0.34375 0.08672 1.00000
  S12 S 0.00137 0.00274 0.80919 1.00000
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