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PmEr3(PuS3)2

Alexandria ALEX

Alex-ID: agm034366378 · Space group: C2/m (#12)

Basic Information

Formula
PmEr3(PuS3)2
Alex-ID
agm034366378
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
256.33
ų
Cell a
8.7925
Å
Cell b
8.7925
Å
Cell c
7.8775
Å
α angle
76.46
°
β angle
76.46
°
γ angle
25.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmEr3(PuS3)2
Pm
1.00 · 8.3%
Er
3.00 · 25.0%
Pu
2.00 · 16.7%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0029
eV/atom
Formation energy
-2.2670
eV/atom
Corrected total energy
-99.0717
eV
Raw total energy
-95.0910
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
15.5942
Total magnetisation
11.5825
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

Er2PuS3 Pm2PuS3

Computed at

2024-11-03 04:03:19.817897

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: agm034366378).

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 agm034366378
data_agm034366378
_cell_length_a     8.79248
_cell_length_b     8.79248
_cell_length_c     7.87752
_cell_angle_alpha  76.45534
_cell_angle_beta   76.45534
_cell_angle_gamma  25.69681
_cell_volume       256.33234
_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 0.00000 1.00000
  Er1 Er 0.50000 0.50000 0.50000 1.00000
  Er2 Er 0.83389 0.83389 0.83286 1.00000
  Er3 Er 0.16611 0.16611 0.16714 1.00000
  Pu1 Pu 0.83383 0.83383 0.33319 1.00000
  Pu2 Pu 0.16617 0.16617 0.66681 1.00000
  S1 S 0.32980 0.32980 0.07938 1.00000
  S2 S 0.66526 0.66526 0.41277 1.00000
  S3 S 0.67020 0.67020 0.92062 1.00000
  S4 S 0.99800 0.99800 0.74088 1.00000
  S5 S 0.00200 0.00200 0.25912 1.00000
  S6 S 0.33474 0.33474 0.58723 1.00000
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