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Ca3Cu3Pb8

Alexandria ALEX

Alex-ID: agm008454091 · Space group: C2/m (#12)

Basic Information

Formula
Ca3Cu3Pb8
Alex-ID
agm008454091
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
382.13
ų
Cell a
8.9573
Å
Cell b
8.9573
Å
Cell c
10.1379
Å
α angle
59.63
°
β angle
59.63
°
γ angle
33.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3Cu3Pb8
Ca
3.00 · 21.4%
Cu
3.00 · 21.4%
Pb
8.00 · 57.1%

Energy & Stability

Energy above hull
0.1539
eV/atom
Formation energy
-0.1108
eV/atom
Corrected total energy
-49.7032
eV
Raw total energy
-49.7032
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.9892
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_19_spg12

Decomposition

CaPb3 Cu CaPb

Computed at

2024-06-28 23:56:19.752704

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: agm008454091).

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 agm008454091
data_agm008454091
_cell_length_a     8.95726
_cell_length_b     8.95726
_cell_length_c     10.13786
_cell_angle_alpha  59.62531
_cell_angle_beta   59.62531
_cell_angle_gamma  33.59197
_cell_volume       382.13019
_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 0.28374 0.28374 0.70181 1.00000
  Ca2 Ca 0.71626 0.71626 0.29819 1.00000
  Ca3 Ca 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.00000 0.00000 0.50000 1.00000
  Cu2 Cu 0.66740 0.66740 0.65394 1.00000
  Cu3 Cu 0.33260 0.33260 0.34606 1.00000
  Pb1 Pb 0.14893 0.14893 0.13744 1.00000
  Pb2 Pb 0.85107 0.85107 0.86256 1.00000
  Pb3 Pb 0.85741 0.85741 0.43192 1.00000
  Pb4 Pb 0.14259 0.14259 0.56808 1.00000
  Pb5 Pb 0.49824 0.49824 0.66789 1.00000
  Pb6 Pb 0.50176 0.50176 0.33211 1.00000
  Pb7 Pb 0.35785 0.35785 0.05831 1.00000
  Pb8 Pb 0.64215 0.64215 0.94169 1.00000
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