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SmTm2(PuS2)3

Alexandria ALEX

Alex-ID: agm034303692 · Space group: C2/m (#12)

Basic Information

Formula
SmTm2(PuS2)3
Alex-ID
agm034303692
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
257.10
ų
Cell a
8.7866
Å
Cell b
8.7866
Å
Cell c
7.8658
Å
α angle
76.77
°
β angle
103.23
°
γ angle
154.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmTm2(PuS2)3
Sm
1.00 · 8.3%
Tm
2.00 · 16.7%
Pu
3.00 · 25.0%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0074
eV/atom
Formation energy
-2.2223
eV/atom
Corrected total energy
-108.0950
eV
Raw total energy
-104.1142
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0022
eV
DOS at Fermi level
23.5599
Total magnetisation
17.1340
μB

Additional Information

Prototype ID

AB2C3D6_201_spg12

Decomposition

Tm3Pu2S5 TmPuS2 Sm2Pu3S5

Computed at

2025-03-24 11:52:20

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: agm034303692).

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 agm034303692
data_agm034303692
_cell_length_a     8.78657
_cell_length_b     8.78657
_cell_length_c     7.86582
_cell_angle_alpha  76.77222
_cell_angle_beta   103.22778
_cell_angle_gamma  154.18003
_cell_volume       257.10253
_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
  Sm1 Sm 0.50000 0.50000 0.50000 1.00000
  Tm1 Tm 0.16596 0.83404 0.33354 1.00000
  Tm2 Tm 0.83404 0.16596 0.66646 1.00000
  Pu1 Pu 0.50000 0.50000 0.00000 1.00000
  Pu2 Pu 0.83443 0.16557 0.16751 1.00000
  Pu3 Pu 0.16557 0.83443 0.83249 1.00000
  S1 S 0.67034 0.32966 0.57772 1.00000
  S2 S 0.33276 0.66724 0.91166 1.00000
  S3 S 0.32966 0.67034 0.42228 1.00000
  S4 S 0.99763 0.00237 0.75340 1.00000
  S5 S 0.00237 0.99763 0.24660 1.00000
  S6 S 0.66724 0.33276 0.08834 1.00000
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