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PuCoSiC

Alexandria ALEX

Alex-ID: agm005209334 · Space group: P4/nmm (#129)

Basic Information

Formula
PuCoSiC
Alex-ID
agm005209334
Elements
4
Sites
8
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
112.64
ų
Cell a
3.6787
Å
Cell b
3.6787
Å
Cell c
8.3233
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuCoSiC
Pu
2.00 · 25.0%
Co
2.00 · 25.0%
Si
2.00 · 25.0%
C
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0357
eV/atom
Formation energy
-0.3647
eV/atom
Corrected total energy
-75.1230
eV
Raw total energy
-75.1230
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.1634
Total magnetisation
9.3408
μB

Additional Information

Prototype ID

ABCD_7_spg129

Decomposition

Pu3C2 C Pu(CoSi)2

Computed at

2022-07-10 10:18:35.147408

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: agm005209334).

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 agm005209334
data_agm005209334
_cell_length_a     3.67872
_cell_length_b     3.67872
_cell_length_c     8.32330
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       112.63879
_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 0.50000 0.84511 1.00000
  Pu2 Pu 0.50000 0.00000 0.15489 1.00000
  Co1 Co 0.00000 0.00000 0.50000 1.00000
  Co2 Co 0.50000 0.50000 0.50000 1.00000
  Si1 Si 0.00000 0.50000 0.34634 1.00000
  Si2 Si 0.50000 0.00000 0.65366 1.00000
  C1 C 0.50000 0.00000 0.87626 1.00000
  C2 C 0.00000 0.50000 0.12374 1.00000
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