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Ca3(Bi2Pb)2

Alexandria ALEX

Alex-ID: agm005665990 · Space group: C2/c (#15)

Basic Information

Formula
Ca3(Bi2Pb)2
Alex-ID
agm005665990
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
617.88
ų
Cell a
9.2919
Å
Cell b
8.6409
Å
Cell c
8.6409
Å
α angle
73.02
°
β angle
72.96
°
γ angle
72.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3(Bi2Pb)2
Ca
6.00 · 33.3%
Bi
8.00 · 44.4%
Pb
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0762
eV/atom
Formation energy
-0.4485
eV/atom
Corrected total energy
-65.9660
eV
Raw total energy
-65.9660
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0380
eV
DOS at Fermi level
5.7256
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_768_spg15

Decomposition

CaBi2 Ca11Bi10 Pb

Computed at

2023-06-26 20:14:28.436038

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: agm005665990).

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 agm005665990
data_agm005665990
_cell_length_a     9.29195
_cell_length_b     8.64092
_cell_length_c     8.64092
_cell_angle_alpha  73.01730
_cell_angle_beta   72.96334
_cell_angle_gamma  72.96332
_cell_volume       617.88152
_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 0.88616 0.05944 0.34032 1.00000
  Ca2 Ca 0.61384 0.65968 0.94056 1.00000
  Ca3 Ca 0.11384 0.94056 0.65968 1.00000
  Ca4 Ca 0.38616 0.34032 0.05944 1.00000
  Ca5 Ca 0.25000 0.61775 0.38225 1.00000
  Ca6 Ca 0.75000 0.38225 0.61775 1.00000
  Bi1 Bi 0.27059 0.00464 0.21986 1.00000
  Bi2 Bi 0.22941 0.78014 0.99536 1.00000
  Bi3 Bi 0.72941 0.99536 0.78014 1.00000
  Bi4 Bi 0.77059 0.21986 0.00464 1.00000
  Bi5 Bi 0.09987 0.30920 0.40615 1.00000
  Bi6 Bi 0.40013 0.59385 0.69080 1.00000
  Bi7 Bi 0.90013 0.69080 0.59385 1.00000
  Bi8 Bi 0.59987 0.40615 0.30920 1.00000
  Pb1 Pb 0.43656 0.15119 0.60959 1.00000
  Pb2 Pb 0.06344 0.39041 0.84881 1.00000
  Pb3 Pb 0.56344 0.84881 0.39041 1.00000
  Pb4 Pb 0.93656 0.60959 0.15119 1.00000
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