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LaPuPS

Alexandria ALEX

Alex-ID: agm005199792 · Space group: R3m (#160)

Basic Information

Formula
LaPuPS
Alex-ID
agm005199792
Elements
4
Sites
4
Space group
R3m (#160)
Crystal system
trigonal
Volume
97.86
ų
Cell a
4.1147
Å
Cell b
4.1147
Å
Cell c
7.0844
Å
α angle
73.12
°
β angle
73.12
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaPuPS
La
1.00 · 25.0%
Pu
1.00 · 25.0%
P
1.00 · 25.0%
S
1.00 · 25.0%

Energy & Stability

Energy above hull
0.0175
eV/atom
Formation energy
-1.8557
eV/atom
Corrected total energy
-36.2196
eV
Raw total energy
-35.5561
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.6109
Total magnetisation
5.4326
μB

Additional Information

Prototype ID

ABCD_15_spg160

Decomposition

Pu3PS2 Pu2PS La8P5S3

Computed at

2022-07-10 16:41:51.209444

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: agm005199792).

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 agm005199792
data_agm005199792
_cell_length_a     4.11465
_cell_length_b     4.11465
_cell_length_c     7.08436
_cell_angle_alpha  73.11784
_cell_angle_beta   73.11784
_cell_angle_gamma  60.00000
_cell_volume       97.85776
_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 0.69510 0.69510 0.91471 1.00000
  Pu1 Pu 0.19344 0.19344 0.41969 1.00000
  P1 P 0.44949 0.44949 0.65154 1.00000
  S1 S 0.93840 0.93840 0.18479 1.00000
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