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CePu3Si4

Alexandria ALEX

Alex-ID: agm063328951 · Space group: Pmm2 (#25)

Alexandria Database API

Basic Information

Formula
CePu3Si4
Alex-ID
agm063328951
Elements
3
Sites
8
Space group
Pmm2 (#25)
Crystal system
orthorhombic
Volume
176.50
ų
Cell a
4.3394
Å
Cell b
3.7934
Å
Cell c
10.7220
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CePu3Si4
Ce
1.00 · 12.5%
Pu
3.00 · 37.5%
Si
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0243
eV/atom
Formation energy
-0.4781
eV/atom
Corrected total energy
-74.4466
eV
Raw total energy
-74.4466
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
22.6259
Total magnetisation
-6.6139
μB

Additional Information

Prototype ID

AB3C4_47_spg12

Decomposition

Ce(PuSi2)2 CePuSi2 Pu5Si3

Computed at

2024-10-02 05:55:23.915051

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: agm063328951).

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 agm063328951
data_agm063328951
_cell_length_a     4.33943
_cell_length_b     3.79344
_cell_length_c     10.72195
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       176.49788
_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 0.00000 0.50000 0.14436 1.00000
  Pu1 Pu 0.50000 0.50000 0.64586 1.00000
  Pu2 Pu 0.50000 0.00000 0.35743 1.00000
  Pu3 Pu 0.00000 0.00000 0.85185 1.00000
  Si1 Si 0.00000 0.50000 0.43177 1.00000
  Si2 Si 0.50000 0.50000 0.92783 1.00000
  Si3 Si 0.50000 0.00000 0.06873 1.00000
  Si4 Si 0.00000 0.00000 0.57217 1.00000
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