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CaBi6Pb5

Alexandria ALEX

Alex-ID: agm006116626 · Space group: Immm (#71)

Basic Information

Formula
CaBi6Pb5
Alex-ID
agm006116626
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
382.57
ų
Cell a
4.9336
Å
Cell b
9.5166
Å
Cell c
9.5166
Å
α angle
108.09
°
β angle
104.78
°
γ angle
104.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaBi6Pb5
Pb
5.00 · 41.7%
Ca
1.00 · 8.3%
Bi
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0486
eV/atom
Formation energy
-0.0863
eV/atom
Corrected total energy
-44.8656
eV
Raw total energy
-44.8656
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0045
eV
DOS at Fermi level
5.8751
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_50_spg71

Decomposition

CaBi2 Pb Bi

Computed at

2023-08-20 12:24:11.861087

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: agm006116626).

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 agm006116626
data_agm006116626
_cell_length_a     4.93364
_cell_length_b     9.51659
_cell_length_c     9.51659
_cell_angle_alpha  108.08667
_cell_angle_beta   104.77729
_cell_angle_gamma  104.77731
_cell_volume       382.57283
_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
  Pb1 Pb 0.50000 0.16896 0.83104 1.00000
  Pb2 Pb 0.00000 0.32842 0.67158 1.00000
  Pb3 Pb 0.50000 0.50000 0.50000 1.00000
  Pb4 Pb 1.00000 0.67158 0.32842 1.00000
  Pb5 Pb 0.50000 0.83104 0.16896 1.00000
  Ca1 Ca 0.00000 0.00000 0.00000 1.00000
  Bi1 Bi 0.24940 0.08662 0.41258 1.00000
  Bi2 Bi 0.75060 0.58742 0.91338 1.00000
  Bi3 Bi 0.74261 0.24510 0.24510 1.00000
  Bi4 Bi 0.25739 0.75490 0.75490 1.00000
  Bi5 Bi 0.24940 0.41258 0.08662 1.00000
  Bi6 Bi 0.75060 0.91338 0.58742 1.00000
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