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Pm2YPuS4

Alexandria ALEX

Alex-ID: agm044719745 · Space group: Imma (#74)

Basic Information

Formula
Pm2YPuS4
Alex-ID
agm044719745
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
357.78
ų
Cell a
7.9684
Å
Cell b
7.9684
Å
Cell c
7.9684
Å
α angle
120.11
°
β angle
119.88
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2YPuS4
Pm
4.00 · 25.0%
Y
2.00 · 12.5%
Pu
2.00 · 12.5%
S
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0055
eV/atom
Formation energy
-2.3083
eV/atom
Corrected total energy
-130.5449
eV
Raw total energy
-125.2372
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
17.7710
Total magnetisation
11.3200
μB

Additional Information

Prototype ID

ABC2D4_74_spg74

Decomposition

Pm3Y2PuS6 Y2PuS3 Pm2PuS3

Computed at

2024-12-09 19:19:53

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: agm044719745).

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 agm044719745
data_agm044719745
_cell_length_a     7.96838
_cell_length_b     7.96838
_cell_length_c     7.96838
_cell_angle_alpha  120.10990
_cell_angle_beta   119.88179
_cell_angle_gamma  90.00731
_cell_volume       357.78396
_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 0.00000 0.00000 1.00000
  Pm2 Pm 0.50000 0.50000 0.50000 1.00000
  Pm3 Pm 0.00000 0.50000 0.50000 1.00000
  Pm4 Pm 0.50000 0.50000 0.00000 1.00000
  Y1 Y 0.50000 0.00000 0.50000 1.00000
  Y2 Y 0.00000 0.00000 0.00000 1.00000
  Pu1 Pu 0.00000 0.50000 0.00000 1.00000
  Pu2 Pu 0.00000 0.00000 0.50000 1.00000
  S1 S 0.75875 0.75344 0.00530 1.00000
  S2 S 0.24814 0.75344 0.49470 1.00000
  S3 S 0.75186 0.24656 0.50530 1.00000
  S4 S 0.24125 0.24656 0.99470 1.00000
  S5 S 0.24763 0.75453 0.00690 1.00000
  S6 S 0.24763 0.24072 0.49310 1.00000
  S7 S 0.75237 0.75928 0.50690 1.00000
  S8 S 0.75237 0.24547 0.99310 1.00000
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