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PuPaPtS

Alexandria ALEX

Alex-ID: agm005197589 · Space group: R3m (#160)

Basic Information

Formula
PuPaPtS
Alex-ID
agm005197589
Elements
4
Sites
4
Space group
R3m (#160)
Crystal system
trigonal
Volume
92.78
ų
Cell a
3.7533
Å
Cell b
3.7524
Å
Cell c
7.9093
Å
α angle
89.98
°
β angle
103.72
°
γ angle
120.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuPaPtS
Pu
1.00 · 25.0%
Pa
1.00 · 25.0%
Pt
1.00 · 25.0%
S
1.00 · 25.0%

Energy & Stability

Energy above hull
0.2903
eV/atom
Formation energy
-1.1889
eV/atom
Corrected total energy
-38.8018
eV
Raw total energy
-38.1384
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
12.7949
Total magnetisation
5.9217
μB

Additional Information

Prototype ID

ABCD_347_spg1

Decomposition

PaPt PuS

Computed at

2022-08-07 15:49:58.517966

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: agm005197589).

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 agm005197589
data_agm005197589
_cell_length_a     3.75332
_cell_length_b     3.75240
_cell_length_c     7.90929
_cell_angle_alpha  89.98439
_cell_angle_beta   103.72162
_cell_angle_gamma  120.00659
_cell_volume       92.77858
_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 0.13656 0.96626 0.11796 1.00000
  Pa1 Pa 0.47228 0.13412 0.62180 1.00000
  Pt1 Pt 0.29685 0.54638 0.85842 1.00000
  S1 S 0.97220 0.38404 0.37148 1.00000
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