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Co4Pb

Alexandria ALEX

Alex-ID: agm005408581 · Space group: I4/mmm (#139)

Basic Information

Formula
Co4Pb
Alex-ID
agm005408581
Elements
2
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
73.17
ų
Cell a
5.8677
Å
Cell b
5.8677
Å
Cell c
5.8677
Å
α angle
142.86
°
β angle
142.86
°
γ angle
53.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Co4Pb
Co
4.00 · 80.0%
Pb
1.00 · 20.0%

Energy & Stability

Energy above hull
0.4144
eV/atom
Formation energy
0.4144
eV/atom
Corrected total energy
-30.1315
eV
Raw total energy
-30.1315
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0064
eV
DOS at Fermi level
5.4149
Total magnetisation
6.6738
μB

Additional Information

Prototype ID

AB4_10_spg139

Decomposition

Pb Co

Computed at

2023-03-17 12:27:09.687566

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: agm005408581).

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 agm005408581
data_agm005408581
_cell_length_a     5.86768
_cell_length_b     5.86768
_cell_length_c     5.86768
_cell_angle_alpha  142.86004
_cell_angle_beta   142.86004
_cell_angle_gamma  53.53540
_cell_volume       73.17300
_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 0.75000 0.25000 0.50000 1.00000
  Co2 Co 0.25000 0.75000 0.50000 1.00000
  Co3 Co 0.61399 0.61399 0.00000 1.00000
  Co4 Co 0.38601 0.38601 0.00000 1.00000
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
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