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Ce6Co2Pb

Alexandria ALEX

Alex-ID: agm005706562 · Space group: C2/m (#12)

Basic Information

Formula
Ce6Co2Pb
Alex-ID
agm005706562
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
213.71
ų
Cell a
4.4925
Å
Cell b
5.8653
Å
Cell c
8.7826
Å
α angle
91.26
°
β angle
90.00
°
γ angle
112.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce6Co2Pb
Ce
6.00 · 66.7%
Co
2.00 · 22.2%
Pb
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0157
eV/atom
Formation energy
-0.2241
eV/atom
Corrected total energy
-55.5762
eV
Raw total energy
-55.5762
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0020
eV
DOS at Fermi level
19.5009
Total magnetisation
1.7794
μB

Additional Information

Prototype ID

AB2C6_951_spg12

Decomposition

Ce3CoPb CeCo Ce

Computed at

2023-07-06 21:36:21.652791

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: agm005706562).

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 agm005706562
data_agm005706562
_cell_length_a     4.49251
_cell_length_b     5.86526
_cell_length_c     8.78258
_cell_angle_alpha  91.26184
_cell_angle_beta   89.99994
_cell_angle_gamma  112.51813
_cell_volume       213.71387
_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
  Ce1 Ce 0.09203 0.18405 0.86509 1.00000
  Ce2 Ce 0.58585 0.17170 0.17883 1.00000
  Ce3 Ce 0.41415 0.82830 0.82117 1.00000
  Ce4 Ce 0.71706 0.43412 0.60982 1.00000
  Ce5 Ce 0.28294 0.56588 0.39018 1.00000
  Ce6 Ce 0.90797 0.81595 0.13491 1.00000
  Co1 Co 0.74680 0.49360 0.89053 1.00000
  Co2 Co 0.25320 0.50640 0.10947 1.00000
  Pb1 Pb 0.00000 0.00000 0.50000 1.00000
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