Navigation

HEAS Data Platform · Materials Science Database

Ce2Pu(SN)2

Alexandria ALEX

Alex-ID: agm022842003 · Space group: C2/m (#12)

Basic Information

Formula
Ce2Pu(SN)2
Alex-ID
agm022842003
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
142.77
ų
Cell a
6.6780
Å
Cell b
6.6780
Å
Cell c
6.7219
Å
α angle
60.26
°
β angle
119.74
°
γ angle
146.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2Pu(SN)2
Ce
2.00 · 28.6%
Pu
1.00 · 14.3%
S
2.00 · 28.6%
N
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0318
eV/atom
Formation energy
-2.0051
eV/atom
Corrected total energy
-64.3952
eV
Raw total energy
-63.0683
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0119
eV
DOS at Fermi level
14.5261
Total magnetisation
6.0143
μB

Additional Information

Prototype ID

AB2C2D2_13_spg12

Decomposition

Ce2SN2 Ce2PuS3 Pu2SN2

Computed at

2024-12-19 10:10:19

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: agm022842003).

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 agm022842003
data_agm022842003
_cell_length_a     6.67800
_cell_length_b     6.67800
_cell_length_c     6.72193
_cell_angle_alpha  60.26211
_cell_angle_beta   119.73789
_cell_angle_gamma  146.15401
_cell_volume       142.76540
_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 0.79263 0.20737 0.32589 1.00000
  Ce2 Ce 0.20737 0.79263 0.67411 1.00000
  Pu1 Pu 0.00000 0.00000 0.00000 1.00000
  S1 S 0.41358 0.58642 0.17302 1.00000
  S2 S 0.58642 0.41358 0.82698 1.00000
  N1 N 0.81233 0.18767 0.68544 1.00000
  N2 N 0.18767 0.81233 0.31456 1.00000
Get direct link