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Ac6Co2Pb

Alexandria ALEX

Alex-ID: agm005807916 · Space group: Immm (#71)

Basic Information

Formula
Ac6Co2Pb
Alex-ID
agm005807916
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
613.05
ų
Cell a
9.2798
Å
Cell b
9.2798
Å
Cell c
9.2798
Å
α angle
107.51
°
β angle
107.64
°
γ angle
113.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac6Co2Pb
Ac
12.00 · 66.7%
Co
4.00 · 22.2%
Pb
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0619
eV/atom
Formation energy
-0.1123
eV/atom
Corrected total energy
-87.2337
eV
Raw total energy
-87.2337
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
16.6104
Total magnetisation
0.0385
μB

Additional Information

Prototype ID

AB2C6_798_spg71

Decomposition

Ac5CoPb2 Ac3Co AcCo

Computed at

2023-07-06 21:59:58.175016

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: agm005807916).

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 agm005807916
data_agm005807916
_cell_length_a     9.27975
_cell_length_b     9.27975
_cell_length_c     9.27975
_cell_angle_alpha  107.51373
_cell_angle_beta   107.63912
_cell_angle_gamma  113.33115
_cell_volume       613.04969
_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
  Ac1 Ac 0.52901 0.70840 0.82061 1.00000
  Ac2 Ac 0.47099 0.29160 0.17939 1.00000
  Ac3 Ac 0.11221 0.29160 0.82061 1.00000
  Ac4 Ac 0.88779 0.70840 0.17940 1.00000
  Ac5 Ac 0.79567 0.77310 0.56877 1.00000
  Ac6 Ac 0.20433 0.22690 0.43123 1.00000
  Ac7 Ac 0.20433 0.77310 0.97743 1.00000
  Ac8 Ac 0.79567 0.22690 0.02257 1.00000
  Ac9 Ac 0.68180 0.35443 0.67263 1.00000
  Ac10 Ac 0.31820 0.64557 0.32737 1.00000
  Ac11 Ac 0.31820 0.99083 0.67263 1.00000
  Ac12 Ac 0.68180 0.00917 0.32737 1.00000
  Co1 Co 0.50000 0.39511 0.89511 1.00000
  Co2 Co 0.50000 0.60489 0.10489 1.00000
  Co3 Co 0.64490 1.00000 0.64490 1.00000
  Co4 Co 0.35510 0.00000 0.35510 1.00000
  Pb1 Pb 0.00000 0.50000 0.50000 1.00000
  Pb2 Pb 0.00000 0.00000 0.00000 1.00000
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