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PuCo3SiB

Alexandria ALEX

Alex-ID: agm005043622 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
PuCo3SiB
Alex-ID
agm005043622
Elements
4
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
157.93
ų
Cell a
5.6200
Å
Cell b
5.1909
Å
Cell c
6.0037
Å
α angle
115.61
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuCo3SiB
Pu
2.00 · 16.7%
Co
6.00 · 50.0%
Si
2.00 · 16.7%
B
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1262
eV/atom
Formation energy
-0.3224
eV/atom
Corrected total energy
-99.4763
eV
Raw total energy
-99.4763
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0024
eV
DOS at Fermi level
20.1287
Total magnetisation
7.9035
μB

Additional Information

Prototype ID

ABCD3_367_spg63

Decomposition

Pu4Co13Si9 Pu3(Co4B3)2 Pu2Co7B3 Pu(CoSi)2

Computed at

2022-07-05 11:49:45.078943

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: agm005043622).

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 agm005043622
data_agm005043622
_cell_length_a     5.62002
_cell_length_b     5.19092
_cell_length_c     6.00368
_cell_angle_alpha  115.61433
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       157.93297
_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 0.75000 0.26769 0.53537 1.00000
  Pu2 Pu 0.25000 0.73231 0.46463 1.00000
  Co1 Co 0.25000 0.17000 0.34001 1.00000
  Co2 Co 0.00000 0.24976 0.00000 1.00000
  Co3 Co 0.50000 0.75024 1.00000 1.00000
  Co4 Co 0.50000 0.24976 0.00000 1.00000
  Co5 Co 0.00000 0.75024 1.00000 1.00000
  Co6 Co 0.75000 0.83000 0.65999 1.00000
  Si1 Si 0.25000 0.37856 0.75712 1.00000
  Si2 Si 0.75000 0.62144 0.24288 1.00000
  B1 B 0.25000 0.98259 0.96519 1.00000
  B2 B 0.75000 0.01741 0.03481 1.00000
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