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PrSm2(PuS2)3

Alexandria ALEX

Alex-ID: agm027021365 · Space group: C2/m (#12)

Basic Information

Formula
PrSm2(PuS2)3
Alex-ID
agm027021365
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
271.31
ų
Cell a
6.9145
Å
Cell b
6.9145
Å
Cell c
6.9474
Å
α angle
80.46
°
β angle
99.54
°
γ angle
59.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrSm2(PuS2)3
Pr
1.00 · 8.3%
Sm
2.00 · 16.7%
Pu
3.00 · 25.0%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0097
eV/atom
Formation energy
-2.2426
eV/atom
Corrected total energy
-108.9027
eV
Raw total energy
-104.9219
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0036
eV
DOS at Fermi level
23.8770
Total magnetisation
16.9716
μB

Additional Information

Prototype ID

AB2C3D6_317_spg12

Decomposition

PrSmPuS3 Pr2PuS3 Sm2Pu3S5

Computed at

2025-02-13 09:53:51

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: agm027021365).

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 agm027021365
data_agm027021365
_cell_length_a     6.91452
_cell_length_b     6.91452
_cell_length_c     6.94736
_cell_angle_alpha  80.45568
_cell_angle_beta   99.54432
_cell_angle_gamma  59.97913
_cell_volume       271.31101
_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
  Pr1 Pr 0.00000 0.00000 0.00000 1.00000
  Sm1 Sm 0.33317 0.33317 0.00000 1.00000
  Sm2 Sm 0.66683 0.66683 0.00000 1.00000
  Pu1 Pu 0.16546 0.16546 0.50000 1.00000
  Pu2 Pu 0.83454 0.83454 0.50000 1.00000
  Pu3 Pu 0.50000 0.50000 0.50000 1.00000
  S1 S 0.42373 0.91383 0.25838 1.00000
  S2 S 0.25181 0.74819 0.74269 1.00000
  S3 S 0.57627 0.08617 0.74162 1.00000
  S4 S 0.08617 0.57627 0.25838 1.00000
  S5 S 0.74819 0.25181 0.25731 1.00000
  S6 S 0.91383 0.42373 0.74162 1.00000
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