Navigation

HEAS Data Platform · Materials Science Database

Pm3Sm3(PuS4)2

Alexandria ALEX

Alex-ID: agm078322012 · Space group: R-3m (#166)

Basic Information

Formula
Pm3Sm3(PuS4)2
Alex-ID
agm078322012
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
363.65
ų
Cell a
8.0117
Å
Cell b
8.0117
Å
Cell c
8.0117
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3Sm3(PuS4)2
Pm
3.00 · 18.8%
Sm
3.00 · 18.8%
Pu
2.00 · 12.5%
S
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0096
eV/atom
Formation energy
-2.3063
eV/atom
Corrected total energy
-127.0065
eV
Raw total energy
-121.6988
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
18.3868
Total magnetisation
11.3381
μB

Additional Information

Prototype ID

A2B3C3D8_19_spg166

Decomposition

Sm2PuS3 Pm2PuS3 Pm4SmS5

Computed at

2025-01-10 08:32:19

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: agm078322012).

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 agm078322012
data_agm078322012
_cell_length_a     8.01167
_cell_length_b     8.01167
_cell_length_c     8.01167
_cell_angle_alpha  60.00297
_cell_angle_beta   60.00297
_cell_angle_gamma  60.00297
_cell_volume       363.64989
_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
  Pm1 Pm 0.50000 0.00000 0.50000 1.00000
  Pm2 Pm 0.00000 0.50000 0.50000 1.00000
  Pm3 Pm 0.50000 0.50000 0.00000 1.00000
  Sm1 Sm 0.00000 0.50000 0.00000 1.00000
  Sm2 Sm 0.50000 0.00000 0.00000 1.00000
  Sm3 Sm 0.00000 0.00000 0.50000 1.00000
  Pu1 Pu 0.50000 0.50000 0.50000 1.00000
  Pu2 Pu 0.00000 0.00000 0.00000 1.00000
  S1 S 0.25000 0.75142 0.25000 1.00000
  S2 S 0.75000 0.24858 0.75000 1.00000
  S3 S 0.75142 0.25000 0.25000 1.00000
  S4 S 0.24858 0.75000 0.75000 1.00000
  S5 S 0.25000 0.25000 0.75142 1.00000
  S6 S 0.75000 0.75000 0.24858 1.00000
  S7 S 0.24923 0.24923 0.24923 1.00000
  S8 S 0.75077 0.75077 0.75077 1.00000
Get direct link