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CoPb2

Alexandria ALEX

Alex-ID: agm005474863 · Space group: C2/m (#12)

Basic Information

Formula
CoPb2
Alex-ID
agm005474863
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
139.60
ų
Cell a
5.2034
Å
Cell b
5.2034
Å
Cell c
9.6399
Å
α angle
61.16
°
β angle
61.16
°
γ angle
38.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CoPb2
Co
2.00 · 33.3%
Pb
4.00 · 66.7%

Energy & Stability

Energy above hull
0.3084
eV/atom
Formation energy
0.3084
eV/atom
Corrected total energy
-27.2307
eV
Raw total energy
-27.2307
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0206
eV
DOS at Fermi level
4.3223
Total magnetisation
1.6834
μB

Additional Information

Prototype ID

AB2_2779_spg12

Decomposition

Pb Co

Computed at

2023-03-20 15:11:50.309385

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: agm005474863).

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 agm005474863
data_agm005474863
_cell_length_a     5.20340
_cell_length_b     5.20340
_cell_length_c     9.63988
_cell_angle_alpha  61.16368
_cell_angle_beta   61.16368
_cell_angle_gamma  38.47506
_cell_volume       139.60316
_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 0.35779 0.35779 0.63074 1.00000
  Co2 Co 0.64221 0.64221 0.36926 1.00000
  Pb1 Pb 0.68883 0.68883 0.88625 1.00000
  Pb2 Pb 0.91961 0.91961 0.37212 1.00000
  Pb3 Pb 0.08039 0.08039 0.62788 1.00000
  Pb4 Pb 0.31117 0.31117 0.11375 1.00000
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