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Ce2PuSc6

Alexandria ALEX

Alex-ID: agm005772320 · Space group: Imma (#74)

Basic Information

Formula
Ce2PuSc6
Alex-ID
agm005772320
Elements
3
Sites
18
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
464.51
ų
Cell a
5.2050
Å
Cell b
11.1515
Å
Cell c
11.1516
Å
α angle
47.91
°
β angle
103.47
°
γ angle
103.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2PuSc6
Ce
4.00 · 22.2%
Pu
2.00 · 11.1%
Sc
12.00 · 66.7%

Energy & Stability

Energy above hull
0.1659
eV/atom
Formation energy
0.1544
eV/atom
Corrected total energy
-125.5987
eV
Raw total energy
-125.5987
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
40.5874
Total magnetisation
7.2487
μB

Additional Information

Prototype ID

AB2C6_2213_spg74

Decomposition

Ce6Pu Pu Sc

Computed at

2023-07-09 13:13:24.908056

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: agm005772320).

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 agm005772320
data_agm005772320
_cell_length_a     5.20496
_cell_length_b     11.15149
_cell_length_c     11.15160
_cell_angle_alpha  47.91474
_cell_angle_beta   103.46604
_cell_angle_gamma  103.46773
_cell_volume       464.51262
_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 0.53984 0.41811 0.16222 1.00000
  Ce2 Ce 0.96017 0.83779 0.58190 1.00000
  Ce3 Ce 0.46016 0.58189 0.83778 1.00000
  Ce4 Ce 0.03983 0.16221 0.41810 1.00000
  Pu1 Pu 0.24999 0.90228 0.09770 1.00000
  Pu2 Pu 0.75001 0.09772 0.90230 1.00000
  Sc1 Sc 0.67003 0.32652 0.51503 1.00000
  Sc2 Sc 0.82998 0.48495 0.67350 1.00000
  Sc3 Sc 0.32997 0.67348 0.48497 1.00000
  Sc4 Sc 0.17002 0.51505 0.32650 1.00000
  Sc5 Sc 0.17095 0.12114 0.72166 1.00000
  Sc6 Sc 0.32904 0.27831 0.87889 1.00000
  Sc7 Sc 0.82905 0.87886 0.27834 1.00000
  Sc8 Sc 0.67096 0.72169 0.12111 1.00000
  Sc9 Sc 0.92453 0.29598 0.05244 1.00000
  Sc10 Sc 0.57552 0.94757 0.70409 1.00000
  Sc11 Sc 0.07547 0.70402 0.94756 1.00000
  Sc12 Sc 0.42448 0.05243 0.29591 1.00000
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