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Ce3Pu2PaS6

Alexandria ALEX

Alex-ID: agm034286073 · Space group: C2/m (#12)

Basic Information

Formula
Ce3Pu2PaS6
Alex-ID
agm034286073
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
265.36
ų
Cell a
8.8844
Å
Cell b
8.8844
Å
Cell c
7.9684
Å
α angle
76.85
°
β angle
76.85
°
γ angle
25.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3Pu2PaS6
Ce
3.00 · 25.0%
Pu
2.00 · 16.7%
Pa
1.00 · 8.3%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0012
eV/atom
Formation energy
-2.2130
eV/atom
Corrected total energy
-107.2849
eV
Raw total energy
-103.3041
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
22.5507
Total magnetisation
9.0207
μB

Additional Information

Prototype ID

AB2C3D6_251_spg12

Decomposition

PuPa2S3 Ce2PuS3

Computed at

2024-11-09 04:17:36.252905

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: agm034286073).

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 agm034286073
data_agm034286073
_cell_length_a     8.88438
_cell_length_b     8.88438
_cell_length_c     7.96839
_cell_angle_alpha  76.85217
_cell_angle_beta   76.85217
_cell_angle_gamma  25.71363
_cell_volume       265.35874
_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
  Ce1 Ce 0.50000 0.50000 0.50000 1.00000
  Ce2 Ce 0.16718 0.16718 0.16570 1.00000
  Ce3 Ce 0.83282 0.83282 0.83430 1.00000
  Pu1 Pu 0.16565 0.16565 0.66769 1.00000
  Pu2 Pu 0.83435 0.83435 0.33231 1.00000
  Pa1 Pa 0.50000 0.50000 0.00000 1.00000
  S1 S 0.66460 0.66460 0.91216 1.00000
  S2 S 0.33078 0.33078 0.57911 1.00000
  S3 S 0.33540 0.33540 0.08784 1.00000
  S4 S 0.99895 0.99895 0.24535 1.00000
  S5 S 0.00105 0.00105 0.75465 1.00000
  S6 S 0.66922 0.66922 0.42089 1.00000
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