Navigation

HEAS Data Platform · Materials Science Database

Ce7SmPu2

Alexandria ALEX

Alex-ID: agm012795415 · Space group: C2/m (#12)

Basic Information

Formula
Ce7SmPu2
Alex-ID
agm012795415
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
266.10
ų
Cell a
8.8707
Å
Cell b
8.8707
Å
Cell c
6.6757
Å
α angle
79.18
°
β angle
79.18
°
γ angle
31.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce7SmPu2
Ce
7.00 · 70.0%
Sm
1.00 · 10.0%
Pu
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1131
eV/atom
Formation energy
0.0768
eV/atom
Corrected total energy
-74.1567
eV
Raw total energy
-74.1567
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0014
eV
DOS at Fermi level
26.1329
Total magnetisation
9.3923
μB

Additional Information

Prototype ID

AB2C7_429_spg12

Decomposition

Pu Sm Ce6Pu

Computed at

2024-07-18 03:12:57.637894

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: agm012795415).

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 agm012795415
data_agm012795415
_cell_length_a     8.87066
_cell_length_b     8.87066
_cell_length_c     6.67573
_cell_angle_alpha  79.18336
_cell_angle_beta   79.18336
_cell_angle_gamma  31.09509
_cell_volume       266.10142
_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 0.19931 0.19931 0.39770 1.00000
  Ce2 Ce 0.80069 0.80069 0.60230 1.00000
  Ce3 Ce 0.39432 0.39432 0.80257 1.00000
  Ce4 Ce 0.60568 0.60568 0.19743 1.00000
  Ce5 Ce 0.60651 0.60651 0.69820 1.00000
  Ce6 Ce 0.39349 0.39349 0.30180 1.00000
  Ce7 Ce 0.00000 0.00000 0.50000 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  Pu1 Pu 0.79422 0.79422 0.10252 1.00000
  Pu2 Pu 0.20578 0.20578 0.89748 1.00000
Get direct link