Navigation

HEAS Data Platform · Materials Science Database

Co2Pb

Alexandria ALEX

Alex-ID: agm005504968 · Space group: P-62m (#189)

Basic Information

Formula
Co2Pb
Alex-ID
agm005504968
Elements
2
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
158.61
ų
Cell a
6.6151
Å
Cell b
6.6151
Å
Cell c
4.1855
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Co2Pb
Co
6.00 · 66.7%
Pb
3.00 · 33.3%

Energy & Stability

Energy above hull
0.6739
eV/atom
Formation energy
0.6739
eV/atom
Corrected total energy
-47.8028
eV
Raw total energy
-47.8028
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.6232
Total magnetisation
8.5871
μB

Additional Information

Prototype ID

AB2_1942_spg189

Decomposition

Pb Co

Computed at

2023-03-19 12:43:22.468793

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: agm005504968).

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 agm005504968
data_agm005504968
_cell_length_a     6.61505
_cell_length_b     6.61505
_cell_length_c     4.18546
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       158.61367
_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
  Co1 Co 0.23354 0.00000 0.00000 1.00000
  Co2 Co 0.00000 0.23354 0.00000 1.00000
  Co3 Co 0.76646 0.76646 0.00000 1.00000
  Co4 Co 0.41634 0.00000 0.50000 1.00000
  Co5 Co 0.00000 0.41634 0.50000 1.00000
  Co6 Co 0.58366 0.58366 0.50000 1.00000
  Pb1 Pb 0.33333 0.66667 0.00000 1.00000
  Pb2 Pb 0.66667 0.33333 0.00000 1.00000
  Pb3 Pb 0.00000 0.00000 0.50000 1.00000
Get direct link