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CePuSi4

Alexandria ALEX

Alex-ID: agm005777717 · Space group: Immm (#71)

Basic Information

Formula
CePuSi4
Alex-ID
agm005777717
Elements
3
Sites
6
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
114.73
ų
Cell a
4.0791
Å
Cell b
5.7069
Å
Cell c
5.7069
Å
α angle
89.72
°
β angle
69.06
°
γ angle
69.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CePuSi4
Ce
1.00 · 16.7%
Pu
1.00 · 16.7%
Si
4.00 · 66.7%

Energy & Stability

Energy above hull
0.0053
eV/atom
Formation energy
-0.5637
eV/atom
Corrected total energy
-45.3403
eV
Raw total energy
-45.3403
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0019
eV
DOS at Fermi level
10.9570
Total magnetisation
4.8000
μB

Additional Information

Prototype ID

ABC4_179_spg71

Decomposition

CePuSi4

Computed at

2023-07-31 07:54:03.413926

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: agm005777717).

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 agm005777717
data_agm005777717
_cell_length_a     4.07915
_cell_length_b     5.70692
_cell_length_c     5.70692
_cell_angle_alpha  89.72455
_cell_angle_beta   69.06024
_cell_angle_gamma  69.06025
_cell_volume       114.72838
_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 0.50005 0.99995 0.99995 1.00000
  Pu1 Pu 0.49999 0.50001 0.50001 1.00000
  Si1 Si 0.16664 0.58105 0.08568 1.00000
  Si2 Si 0.83335 0.91444 0.41887 1.00000
  Si3 Si 0.83335 0.41887 0.91444 1.00000
  Si4 Si 0.16664 0.08568 0.58105 1.00000
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