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Ce6PuTh2

Alexandria ALEX

Alex-ID: agm005692780 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Ce6PuTh2
Alex-ID
agm005692780
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
255.96
ų
Cell a
6.2127
Å
Cell b
7.1388
Å
Cell c
7.1388
Å
α angle
59.76
°
β angle
107.80
°
γ angle
107.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce6PuTh2
Ce
6.00 · 66.7%
Pu
1.00 · 11.1%
Th
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0304
eV/atom
Formation energy
-0.0089
eV/atom
Corrected total energy
-64.8602
eV
Raw total energy
-64.8602
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0218
eV
DOS at Fermi level
19.8366
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_825_spg12

Decomposition

Ce6Pu Pu CeTh3

Computed at

2023-07-06 19:20:52.753259

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: agm005692780).

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 agm005692780
data_agm005692780
_cell_length_a     6.21267
_cell_length_b     7.13881
_cell_length_c     7.13881
_cell_angle_alpha  59.76093
_cell_angle_beta   107.80357
_cell_angle_gamma  107.80355
_cell_volume       255.96172
_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 0.24771 0.37727 0.87480 1.00000
  Ce2 Ce 0.24432 0.87806 0.87806 1.00000
  Ce3 Ce 0.24771 0.87480 0.37727 1.00000
  Ce4 Ce 0.75229 0.62273 0.12520 1.00000
  Ce5 Ce 0.75568 0.12194 0.12194 1.00000
  Ce6 Ce 0.75229 0.12520 0.62273 1.00000
  Pu1 Pu 0.00000 0.00000 0.00000 1.00000
  Th1 Th 0.73527 0.62158 0.62158 1.00000
  Th2 Th 0.26473 0.37842 0.37842 1.00000
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