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HEAS Data Platform · Materials Science Database

Co3Pb

Alexandria ALEX

Alex-ID: agm005522982 · Space group: P6_3/mmc (#194)

Basic Information

Formula
Co3Pb
Alex-ID
agm005522982
Elements
2
Sites
16
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
223.49
ų
Cell a
5.4732
Å
Cell b
5.4732
Å
Cell c
8.6147
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Co3Pb
Pb
4.00 · 25.0%
Co
12.00 · 75.0%

Energy & Stability

Energy above hull
0.4555
eV/atom
Formation energy
0.4555
eV/atom
Corrected total energy
-93.0305
eV
Raw total energy
-93.0305
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0055
eV
DOS at Fermi level
36.2041
Total magnetisation
15.6863
μB

Additional Information

Prototype ID

AB3_5_spg194

Decomposition

Pb Co

Computed at

2023-07-17 03:24:10

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: agm005522982).

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 agm005522982
data_agm005522982
_cell_length_a     5.47319
_cell_length_b     5.47319
_cell_length_c     8.61468
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       223.48603
_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
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
  Pb2 Pb 0.00000 0.00000 0.50000 1.00000
  Pb3 Pb 0.33333 0.66667 0.25000 1.00000
  Pb4 Pb 0.66667 0.33333 0.75000 1.00000
  Co1 Co 0.50000 0.00000 0.00000 1.00000
  Co2 Co 0.50000 0.00000 0.50000 1.00000
  Co3 Co 0.00000 0.50000 0.00000 1.00000
  Co4 Co 0.50000 0.50000 0.00000 1.00000
  Co5 Co 0.50000 0.50000 0.50000 1.00000
  Co6 Co 0.00000 0.50000 0.50000 1.00000
  Co7 Co 0.81532 0.63063 0.25000 1.00000
  Co8 Co 0.18468 0.36937 0.75000 1.00000
  Co9 Co 0.36937 0.18468 0.25000 1.00000
  Co10 Co 0.81532 0.18468 0.25000 1.00000
  Co11 Co 0.18468 0.81532 0.75000 1.00000
  Co12 Co 0.63063 0.81532 0.75000 1.00000
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