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Pu4PaS5

Alexandria ALEX

Alex-ID: agm012929355 · Space group: R-3m (#166)

Basic Information

Formula
Pu4PaS5
Alex-ID
agm012929355
Elements
3
Sites
10
Space group
R-3m (#166)
Crystal system
trigonal
Volume
215.24
ų
Cell a
16.3057
Å
Cell b
16.3057
Å
Cell c
16.3057
Å
α angle
13.82
°
β angle
13.82
°
γ angle
13.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu4PaS5
Pu
4.00 · 40.0%
Pa
1.00 · 10.0%
S
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0054
eV/atom
Formation energy
-2.0548
eV/atom
Corrected total energy
-108.0115
eV
Raw total energy
-104.6942
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
27.9542
Total magnetisation
0.6863
μB

Additional Information

Prototype ID

AB4C5_122_spg8

Decomposition

PuPa2S3 PuS

Computed at

2025-03-22 06:13:17.887089

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: agm012929355).

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 agm012929355
data_agm012929355
_cell_length_a     16.30566
_cell_length_b     16.30566
_cell_length_c     16.30566
_cell_angle_alpha  13.81902
_cell_angle_beta   13.81902
_cell_angle_gamma  13.81902
_cell_volume       215.23745
_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 0.10075 0.10075 0.10075 1.00000
  Pu2 Pu 0.70051 0.70051 0.70051 1.00000
  Pu3 Pu 0.29949 0.29949 0.29949 1.00000
  Pu4 Pu 0.89925 0.89925 0.89925 1.00000
  Pa1 Pa 0.50000 0.50000 0.50000 1.00000
  S1 S 0.59950 0.59950 0.59950 1.00000
  S2 S 0.00000 0.00000 0.00000 1.00000
  S3 S 0.40050 0.40050 0.40050 1.00000
  S4 S 0.20018 0.20018 0.20018 1.00000
  S5 S 0.79982 0.79982 0.79982 1.00000
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