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Ce6PuSc2

Alexandria ALEX

Alex-ID: agm005659514 · Space group: C2/m (#12)

Basic Information

Formula
Ce6PuSc2
Alex-ID
agm005659514
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
243.48
ų
Cell a
5.8332
Å
Cell b
7.0526
Å
Cell c
7.0526
Å
α angle
57.68
°
β angle
84.05
°
γ angle
84.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce6PuSc2
Ce
6.00 · 66.7%
Pu
1.00 · 11.1%
Sc
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0735
eV/atom
Formation energy
0.0388
eV/atom
Corrected total energy
-62.2487
eV
Raw total energy
-62.2487
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0322
eV
DOS at Fermi level
24.2493
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_664_spg12

Decomposition

Ce6Pu Sc

Computed at

2023-07-09 10:43:09.690862

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: agm005659514).

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 agm005659514
data_agm005659514
_cell_length_a     5.83322
_cell_length_b     7.05263
_cell_length_c     7.05263
_cell_angle_alpha  57.68363
_cell_angle_beta   84.04774
_cell_angle_gamma  84.04772
_cell_volume       243.47737
_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 0.25485 0.32367 0.82089 1.00000
  Ce2 Ce 0.23216 0.81527 0.81527 1.00000
  Ce3 Ce 0.25485 0.82089 0.32367 1.00000
  Ce4 Ce 0.74515 0.67633 0.17911 1.00000
  Ce5 Ce 0.76784 0.18473 0.18473 1.00000
  Ce6 Ce 0.74515 0.17911 0.67633 1.00000
  Pu1 Pu 0.00000 0.00000 0.00000 1.00000
  Sc1 Sc 0.75779 0.66500 0.66500 1.00000
  Sc2 Sc 0.24221 0.33500 0.33500 1.00000
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