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Ba(CdPb3)4

Alexandria ALEX

Alex-ID: agm003589865 · Space group: Im-3 (#204)

Basic Information

Formula
Ba(CdPb3)4
Alex-ID
agm003589865
Elements
3
Sites
17
Space group
Im-3 (#204)
Crystal system
cubic
Volume
571.15
ų
Cell a
9.0529
Å
Cell b
9.0529
Å
Cell c
9.0529
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba(CdPb3)4
Ba
1.00 · 5.9%
Cd
4.00 · 23.5%
Pb
12.00 · 70.6%

Energy & Stability

Energy above hull
0.1769
eV/atom
Formation energy
0.0764
eV/atom
Corrected total energy
-48.8180
eV
Raw total energy
-48.8180
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
7.9087
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C12_14_spg204

Decomposition

BaCd11 Ba(CdPb)2 Pb

Computed at

2022-04-03 23:57:32.311559

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: agm003589865).

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 agm003589865
data_agm003589865
_cell_length_a     9.05295
_cell_length_b     9.05295
_cell_length_c     9.05295
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       571.14737
_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
  Ba1 Ba 0.00000 0.00000 0.00000 1.00000
  Cd1 Cd 0.00000 0.50000 0.00000 1.00000
  Cd2 Cd 0.50000 0.00000 0.00000 1.00000
  Cd3 Cd 0.50000 0.50000 0.50000 1.00000
  Cd4 Cd 0.00000 0.00000 0.50000 1.00000
  Pb1 Pb 0.84451 0.35263 0.19714 1.00000
  Pb2 Pb 0.35263 0.50812 0.15549 1.00000
  Pb3 Pb 0.80286 0.15549 0.64737 1.00000
  Pb4 Pb 0.35263 0.19714 0.84451 1.00000
  Pb5 Pb 0.19714 0.84451 0.35263 1.00000
  Pb6 Pb 0.64737 0.49188 0.84451 1.00000
  Pb7 Pb 0.50812 0.15549 0.35263 1.00000
  Pb8 Pb 0.49188 0.84451 0.64737 1.00000
  Pb9 Pb 0.64737 0.80286 0.15549 1.00000
  Pb10 Pb 0.84451 0.64737 0.49188 1.00000
  Pb11 Pb 0.15549 0.35263 0.50812 1.00000
  Pb12 Pb 0.15549 0.64737 0.80286 1.00000
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