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Ca6Cu2Pb

Alexandria ALEX

Alex-ID: agm005802188 · Space group: Immm (#71)

Basic Information

Formula
Ca6Cu2Pb
Alex-ID
agm005802188
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
542.25
ų
Cell a
8.9108
Å
Cell b
8.9108
Å
Cell c
8.9108
Å
α angle
106.31
°
β angle
108.50
°
γ angle
113.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca6Cu2Pb
Ca
12.00 · 66.7%
Cu
4.00 · 22.2%
Pb
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0268
eV/atom
Formation energy
-0.2200
eV/atom
Corrected total energy
-52.0414
eV
Raw total energy
-52.0414
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0077
eV
DOS at Fermi level
10.6117
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_798_spg71

Decomposition

Ca2Cu Ca2Pb

Computed at

2023-07-06 13:51:30.156852

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: agm005802188).

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 agm005802188
data_agm005802188
_cell_length_a     8.91081
_cell_length_b     8.91081
_cell_length_c     8.91081
_cell_angle_alpha  106.31083
_cell_angle_beta   108.50242
_cell_angle_gamma  113.69120
_cell_volume       542.24769
_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
  Ca1 Ca 0.53035 0.71595 0.81440 1.00000
  Ca2 Ca 0.46965 0.28405 0.18560 1.00000
  Ca3 Ca 0.09846 0.28406 0.81440 1.00000
  Ca4 Ca 0.90154 0.71595 0.18560 1.00000
  Ca5 Ca 0.79611 0.76367 0.55979 1.00000
  Ca6 Ca 0.20389 0.23633 0.44021 1.00000
  Ca7 Ca 0.20389 0.76367 0.96756 1.00000
  Ca8 Ca 0.79611 0.23633 0.03244 1.00000
  Ca9 Ca 0.70252 0.37822 0.67570 1.00000
  Ca10 Ca 0.29748 0.62178 0.32430 1.00000
  Ca11 Ca 0.29748 0.97318 0.67570 1.00000
  Ca12 Ca 0.70252 0.02682 0.32430 1.00000
  Cu1 Cu 0.50000 0.38521 0.88521 1.00000
  Cu2 Cu 0.50000 0.61479 0.11479 1.00000
  Cu3 Cu 0.62584 0.00000 0.62584 1.00000
  Cu4 Cu 0.37416 1.00000 0.37416 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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