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Ca2(BiPb)3

Alexandria ALEX

Alex-ID: agm005574580 · Space group: Pmmm (#47)

Alexandria Database API

Basic Information

Formula
Ca2(BiPb)3
Alex-ID
agm005574580
Elements
3
Sites
8
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
247.14
ų
Cell a
5.1584
Å
Cell b
4.9527
Å
Cell c
9.6735
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2(BiPb)3
Ca
2.00 · 25.0%
Bi
3.00 · 37.5%
Pb
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0281
eV/atom
Formation energy
-0.3683
eV/atom
Corrected total energy
-29.7181
eV
Raw total energy
-29.7181
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.3549
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_18_spg47

Decomposition

CaBi2 Ca11Bi10 Pb

Computed at

2023-06-05 12:04:33.792180

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: agm005574580).

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 agm005574580
data_agm005574580
_cell_length_a     5.15839
_cell_length_b     4.95265
_cell_length_c     9.67350
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       247.13563
_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 0.00000 0.00000 0.74583 1.00000
  Ca2 Ca 0.00000 0.00000 0.25417 1.00000
  Bi1 Bi 0.50000 0.00000 0.50000 1.00000
  Bi2 Bi 0.00000 0.50000 0.00000 1.00000
  Bi3 Bi 0.00000 0.50000 0.50000 1.00000
  Pb1 Pb 0.50000 0.50000 0.75534 1.00000
  Pb2 Pb 0.50000 0.50000 0.24466 1.00000
  Pb3 Pb 0.50000 0.00000 0.00000 1.00000
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