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LaPu2(US2)3

Alexandria ALEX

Alex-ID: agm033532225 · Space group: C2/m (#12)

Basic Information

Formula
LaPu2(US2)3
Alex-ID
agm033532225
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
260.26
ų
Cell a
8.8823
Å
Cell b
8.8823
Å
Cell c
8.0317
Å
α angle
75.15
°
β angle
75.15
°
γ angle
25.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaPu2(US2)3
La
1.00 · 8.3%
Pu
2.00 · 16.7%
U
3.00 · 25.0%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0463
eV/atom
Formation energy
-1.9211
eV/atom
Corrected total energy
-115.2738
eV
Raw total energy
-111.2931
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
29.6556
Total magnetisation
-8.3047
μB

Additional Information

Prototype ID

AB2C3D6_166_spg12

Decomposition

PuU3S4 La2PuS3 PuS

Computed at

2024-08-05 03:20:36.256267

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: agm033532225).

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 agm033532225
data_agm033532225
_cell_length_a     8.88225
_cell_length_b     8.88225
_cell_length_c     8.03173
_cell_angle_alpha  75.15271
_cell_angle_beta   75.15271
_cell_angle_gamma  25.19215
_cell_volume       260.25684
_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 0.00000 1.00000
  Pu1 Pu 0.16796 0.16796 0.66137 1.00000
  Pu2 Pu 0.83204 0.83204 0.33863 1.00000
  U1 U 0.50000 0.50000 0.50000 1.00000
  U2 U 0.16713 0.16713 0.16237 1.00000
  U3 U 0.83287 0.83287 0.83763 1.00000
  S1 S 0.67044 0.67044 0.91275 1.00000
  S2 S 0.33482 0.33482 0.58519 1.00000
  S3 S 0.32956 0.32956 0.08725 1.00000
  S4 S 0.99934 0.99934 0.26270 1.00000
  S5 S 0.00066 0.00066 0.73730 1.00000
  S6 S 0.66518 0.66518 0.41481 1.00000
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