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Pm3Dy(PuS3)2

Alexandria ALEX

Alex-ID: agm034246706 · Space group: C2/m (#12)

Basic Information

Formula
Pm3Dy(PuS3)2
Alex-ID
agm034246706
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
268.59
ų
Cell a
8.9181
Å
Cell b
8.9181
Å
Cell c
7.9873
Å
α angle
76.81
°
β angle
76.81
°
γ angle
25.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3Dy(PuS3)2
Pm
3.00 · 25.0%
Dy
1.00 · 8.3%
Pu
2.00 · 16.7%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0053
eV/atom
Formation energy
-2.2911
eV/atom
Corrected total energy
-99.7778
eV
Raw total energy
-95.7970
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0018
eV
DOS at Fermi level
16.5182
Total magnetisation
11.2739
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

Pm2PuS3 Dy2PuS3

Computed at

2024-10-16 09:50:42.407575

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: agm034246706).

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 agm034246706
data_agm034246706
_cell_length_a     8.91808
_cell_length_b     8.91808
_cell_length_c     7.98733
_cell_angle_alpha  76.80936
_cell_angle_beta   76.80936
_cell_angle_gamma  25.77812
_cell_volume       268.58617
_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 0.50000 0.50000 1.00000
  Pm2 Pm 0.16718 0.16718 0.16678 1.00000
  Pm3 Pm 0.83282 0.83282 0.83322 1.00000
  Dy1 Dy 0.50000 0.50000 0.00000 1.00000
  Pu1 Pu 0.16609 0.16609 0.66626 1.00000
  Pu2 Pu 0.83391 0.83391 0.33374 1.00000
  S1 S 0.66386 0.66386 0.91322 1.00000
  S2 S 0.33137 0.33137 0.57881 1.00000
  S3 S 0.33614 0.33614 0.08678 1.00000
  S4 S 0.99917 0.99917 0.24277 1.00000
  S5 S 0.00083 0.00083 0.75723 1.00000
  S6 S 0.66863 0.66863 0.42119 1.00000
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