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PuCo4SiP2

Alexandria ALEX

Alex-ID: agm014090769 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
PuCo4SiP2
Alex-ID
agm014090769
Elements
4
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
107.44
ų
Cell a
3.7478
Å
Cell b
3.7478
Å
Cell c
7.6494
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuCo4SiP2
Pu
1.00 · 12.5%
Co
4.00 · 50.0%
Si
1.00 · 12.5%
P
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0676
eV/atom
Formation energy
-0.6744
eV/atom
Corrected total energy
-64.4648
eV
Raw total energy
-64.4648
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0061
eV
DOS at Fermi level
10.4582
Total magnetisation
5.6407
μB

Additional Information

Prototype ID

ABC2D4_21_spg123

Decomposition

Pu6Co20P13 Pu10Co28P19 CoSi

Computed at

2025-01-07 01:22:04

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: agm014090769).

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 agm014090769
data_agm014090769
_cell_length_a     3.74782
_cell_length_b     3.74782
_cell_length_c     7.64937
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       107.44429
_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
  Pu1 Pu 0.00000 0.00000 0.50000 1.00000
  Co1 Co 0.00000 0.50000 0.17467 1.00000
  Co2 Co 0.50000 0.00000 0.82533 1.00000
  Co3 Co 0.50000 0.00000 0.17467 1.00000
  Co4 Co 0.00000 0.50000 0.82533 1.00000
  Si1 Si 0.00000 0.00000 0.00000 1.00000
  P1 P 0.50000 0.50000 0.32173 1.00000
  P2 P 0.50000 0.50000 0.67827 1.00000
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