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LaPm3(PuS3)2

Alexandria ALEX

Alex-ID: agm034388108 · Space group: C2/m (#12)

Basic Information

Formula
LaPm3(PuS3)2
Alex-ID
agm034388108
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
277.94
ų
Cell a
9.0164
Å
Cell b
9.0164
Å
Cell c
8.0753
Å
α angle
76.95
°
β angle
76.95
°
γ angle
25.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaPm3(PuS3)2
La
1.00 · 8.3%
Pm
3.00 · 25.0%
Pu
2.00 · 16.7%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0085
eV/atom
Formation energy
-2.3109
eV/atom
Corrected total energy
-100.3381
eV
Raw total energy
-96.3573
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
17.6349
Total magnetisation
11.3470
μB

Additional Information

Prototype ID

AB2C3D6_125_spg2

Decomposition

PmPuS2 La4PuS5 Pm2PuS3

Computed at

2024-11-09 03:46:18.184861

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: agm034388108).

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 agm034388108
data_agm034388108
_cell_length_a     9.01638
_cell_length_b     9.01638
_cell_length_c     8.07532
_cell_angle_alpha  76.95240
_cell_angle_beta   76.95240
_cell_angle_gamma  25.79842
_cell_volume       277.93770
_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 0.50000 1.00000
  Pm1 Pm 0.50000 0.50000 0.00000 1.00000
  Pm2 Pm 0.16579 0.16579 0.66792 1.00000
  Pm3 Pm 0.83421 0.83421 0.33208 1.00000
  Pu1 Pu 0.16744 0.16744 0.16508 1.00000
  Pu2 Pu 0.83256 0.83256 0.83492 1.00000
  S1 S 0.66916 0.66916 0.41105 1.00000
  S2 S 0.33167 0.33167 0.07883 1.00000
  S3 S 0.33084 0.33084 0.58895 1.00000
  S4 S 0.99799 0.99799 0.75658 1.00000
  S5 S 0.00201 0.00201 0.24342 1.00000
  S6 S 0.66833 0.66833 0.92117 1.00000
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