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Pu3(PaS4)2

Alexandria ALEX

Alex-ID: agm005641404 · Space group: Cmmm (#65)

Basic Information

Formula
Pu3(PaS4)2
Alex-ID
agm005641404
Elements
3
Sites
13
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
290.50
ų
Cell a
4.7007
Å
Cell b
9.3256
Å
Cell c
8.1031
Å
α angle
125.13
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu3(PaS4)2
Pu
3.00 · 23.1%
Pa
2.00 · 15.4%
S
8.00 · 61.5%

Energy & Stability

Energy above hull
0.1333
eV/atom
Formation energy
-2.0030
eV/atom
Corrected total energy
-121.0522
eV
Raw total energy
-115.7445
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0031
eV
DOS at Fermi level
22.3626
Total magnetisation
-17.9723
μB

Additional Information

Prototype ID

A2B3C8_146_spg65

Decomposition

Pu2PaS5 PuPaS3

Computed at

2023-06-16 11:32:28.154510

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: agm005641404).

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 agm005641404
data_agm005641404
_cell_length_a     4.70070
_cell_length_b     9.32564
_cell_length_c     8.10308
_cell_angle_alpha  125.13396
_cell_angle_beta   89.99980
_cell_angle_gamma  90.00000
_cell_volume       290.49779
_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
  Pu1 Pu 0.50000 0.00000 0.00000 1.00000
  Pu2 Pu 1.00000 0.27336 0.99997 1.00000
  Pu3 Pu 0.00000 0.72664 0.00003 1.00000
  Pa1 Pa 0.50000 0.26062 0.52123 1.00000
  Pa2 Pa 0.50000 0.73938 0.47877 1.00000
  S1 S 0.00000 0.63219 0.26440 1.00000
  S2 S 1.00000 0.36781 0.73560 1.00000
  S3 S 1.00000 0.12288 0.24573 1.00000
  S4 S 0.00000 0.87712 0.75427 1.00000
  S5 S 0.50000 0.62841 0.74872 1.00000
  S6 S 0.50000 0.12030 0.74869 1.00000
  S7 S 0.50000 0.87970 0.25131 1.00000
  S8 S 0.50000 0.37159 0.25128 1.00000
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