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PrEr3(PuS3)2

Alexandria ALEX

Alex-ID: agm034721628 · Space group: C2/m (#12)

Basic Information

Formula
PrEr3(PuS3)2
Alex-ID
agm034721628
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
259.05
ų
Cell a
8.8269
Å
Cell b
8.8269
Å
Cell c
7.9155
Å
α angle
76.31
°
β angle
76.31
°
γ angle
25.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrEr3(PuS3)2
Pr
1.00 · 8.3%
Er
3.00 · 25.0%
Pu
2.00 · 16.7%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0052
eV/atom
Formation energy
-2.2611
eV/atom
Corrected total energy
-99.0337
eV
Raw total energy
-95.0529
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0043
eV
DOS at Fermi level
15.9149
Total magnetisation
11.6247
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

Er2PuS3 PrErPuS3

Computed at

2024-11-13 19:44:55.567269

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: agm034721628).

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 agm034721628
data_agm034721628
_cell_length_a     8.82691
_cell_length_b     8.82691
_cell_length_c     7.91548
_cell_angle_alpha  76.30644
_cell_angle_beta   76.30644
_cell_angle_gamma  25.65818
_cell_volume       259.05415
_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 0.50000 0.50000 0.50000 1.00000
  Er1 Er 0.50000 0.50000 0.00000 1.00000
  Er2 Er 0.83431 0.83431 0.33270 1.00000
  Er3 Er 0.16569 0.16569 0.66730 1.00000
  Pu1 Pu 0.83359 0.83359 0.83336 1.00000
  Pu2 Pu 0.16641 0.16641 0.16664 1.00000
  S1 S 0.32826 0.32826 0.58000 1.00000
  S2 S 0.66517 0.66517 0.91260 1.00000
  S3 S 0.67174 0.67174 0.42000 1.00000
  S4 S 0.99819 0.99819 0.23676 1.00000
  S5 S 0.00181 0.00181 0.76324 1.00000
  S6 S 0.33483 0.33483 0.08740 1.00000
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