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Pa3Co8Si

Alexandria ALEX

Alex-ID: agm005995507 · Space group: P3m1 (#156)

Basic Information

Formula
Pa3Co8Si
Alex-ID
agm005995507
Elements
3
Sites
12
Space group
P3m1 (#156)
Crystal system
trigonal
Volume
170.70
ų
Cell a
4.9570
Å
Cell b
4.9570
Å
Cell c
8.0217
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa3Co8Si
Pa
3.00 · 25.0%
Co
8.00 · 66.7%
Si
1.00 · 8.3%

Energy & Stability

Energy above hull
0.1525
eV/atom
Formation energy
-0.2727
eV/atom
Corrected total energy
-94.1814
eV
Raw total energy
-94.1814
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.6210
Total magnetisation
0.0723
μB

Additional Information

Prototype ID

AB3C8_30_spg156

Decomposition

Pa3(Co3Si)2 Pa2(Co3Si)3 PaCo3

Computed at

2023-09-12 14:09:41

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: agm005995507).

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 agm005995507
data_agm005995507
_cell_length_a     4.95696
_cell_length_b     4.95696
_cell_length_c     8.02172
_cell_angle_alpha  89.99998
_cell_angle_beta   90.00002
_cell_angle_gamma  119.99999
_cell_volume       170.69809
_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
  Pa1 Pa 0.33333 0.66667 0.53614 1.00000
  Pa2 Pa 0.33333 0.66667 0.91786 1.00000
  Pa3 Pa 0.00000 1.00000 0.11351 1.00000
  Co1 Co 0.66667 0.33333 0.49023 1.00000
  Co2 Co 0.66667 0.33333 0.99048 1.00000
  Co3 Co 0.50247 0.49753 0.24326 1.00000
  Co4 Co 0.50247 0.00494 0.24326 1.00000
  Co5 Co 0.99506 0.49753 0.24326 1.00000
  Co6 Co 0.83286 0.16714 0.74059 1.00000
  Co7 Co 0.83286 0.66571 0.74059 1.00000
  Co8 Co 0.33429 0.16714 0.74059 1.00000
  Si1 Si 1.00000 0.00000 0.50017 1.00000
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