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Ce3PuPa6

Alexandria ALEX

Alex-ID: agm003569887 · Space group: P-31m (#162)

Basic Information

Formula
Ce3PuPa6
Alex-ID
agm003569887
Elements
3
Sites
10
Space group
P-31m (#162)
Crystal system
trigonal
Volume
259.77
ų
Cell a
5.9535
Å
Cell b
5.9535
Å
Cell c
8.4627
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3PuPa6
Ce
3.00 · 30.0%
Pu
1.00 · 10.0%
Pa
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0899
eV/atom
Formation energy
0.0743
eV/atom
Corrected total energy
-88.3823
eV
Raw total energy
-88.3823
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0037
eV
DOS at Fermi level
22.3466
Total magnetisation
-0.0009
μB

Additional Information

Prototype ID

AB3C6_26_spg162

Decomposition

Ce6Pu Pu Pa

Computed at

2022-03-28 12:13:13.873070

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: agm003569887).

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 agm003569887
data_agm003569887
_cell_length_a     5.95352
_cell_length_b     5.95352
_cell_length_c     8.46271
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       259.76906
_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 0.00000 0.00000 0.50000 1.00000
  Ce2 Ce 0.66667 0.33333 0.50000 1.00000
  Ce3 Ce 0.33333 0.66667 0.50000 1.00000
  Pu1 Pu 0.00000 0.00000 0.00000 1.00000
  Pa1 Pa 0.65587 0.65587 0.82805 1.00000
  Pa2 Pa 0.00000 0.34413 0.82805 1.00000
  Pa3 Pa 0.34413 0.00000 0.82805 1.00000
  Pa4 Pa 0.00000 0.65587 0.17195 1.00000
  Pa5 Pa 0.34413 0.34413 0.17195 1.00000
  Pa6 Pa 0.65587 0.00000 0.17195 1.00000
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