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Co3Pb5

Alexandria ALEX

Alex-ID: agm005497019 · Space group: Cmmm (#65)

Basic Information

Formula
Co3Pb5
Alex-ID
agm005497019
Elements
2
Sites
8
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
194.46
ų
Cell a
7.5386
Å
Cell b
7.5386
Å
Cell c
3.4626
Å
α angle
90.00
°
β angle
90.00
°
γ angle
98.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Co3Pb5
Co
3.00 · 37.5%
Pb
5.00 · 62.5%

Energy & Stability

Energy above hull
0.5090
eV/atom
Formation energy
0.5090
eV/atom
Corrected total energy
-35.8412
eV
Raw total energy
-35.8412
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0203
eV
DOS at Fermi level
8.6748
Total magnetisation
4.5767
μB

Additional Information

Prototype ID

A3B5_105_spg65

Decomposition

Pb Co

Computed at

2023-03-18 18:44:40.286664

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: agm005497019).

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 agm005497019
data_agm005497019
_cell_length_a     7.53862
_cell_length_b     7.53862
_cell_length_c     3.46256
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  98.79931
_cell_volume       194.46401
_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 0.50000 0.50000 0.00000 1.00000
  Co2 Co 0.65052 0.34948 0.50000 1.00000
  Co3 Co 0.34948 0.65052 0.50000 1.00000
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
  Pb2 Pb 0.00000 0.50000 0.00000 1.00000
  Pb3 Pb 0.50000 0.00000 0.00000 1.00000
  Pb4 Pb 0.28118 0.28118 0.50000 1.00000
  Pb5 Pb 0.71882 0.71882 0.50000 1.00000
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