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BaCd5Pb7

Alexandria ALEX

Alex-ID: agm003679367 · Space group: Imm2 (#44)

Basic Information

Formula
BaCd5Pb7
Alex-ID
agm003679367
Elements
3
Sites
13
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
387.28
ų
Cell a
5.9896
Å
Cell b
8.5830
Å
Cell c
8.5830
Å
α angle
81.21
°
β angle
69.58
°
γ angle
69.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaCd5Pb7
Ba
1.00 · 7.7%
Cd
5.00 · 38.5%
Pb
7.00 · 53.8%

Energy & Stability

Energy above hull
0.0424
eV/atom
Formation energy
-0.0920
eV/atom
Corrected total energy
-33.6951
eV
Raw total energy
-33.6951
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0091
eV
DOS at Fermi level
7.4592
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C7_7_spg44

Decomposition

BaCd11 Ba(CdPb)2 Pb

Computed at

2022-04-10 06:22:25.916415

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: agm003679367).

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 agm003679367
data_agm003679367
_cell_length_a     5.98960
_cell_length_b     8.58303
_cell_length_c     8.58303
_cell_angle_alpha  81.20827
_cell_angle_beta   69.57866
_cell_angle_gamma  69.57866
_cell_volume       387.28123
_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 0.00101 0.99899 0.99899 1.00000
  Cd1 Cd 0.50075 0.99196 0.50927 1.00000
  Cd2 Cd 0.99802 0.99196 0.50927 1.00000
  Cd3 Cd 0.50075 0.50927 0.99196 1.00000
  Cd4 Cd 0.99802 0.50927 0.99196 1.00000
  Cd5 Cd 0.71453 0.78547 0.78547 1.00000
  Pb1 Pb 0.64987 0.35013 0.35013 1.00000
  Pb2 Pb 0.35273 0.64727 0.64727 1.00000
  Pb3 Pb 0.00108 0.34973 0.64811 1.00000
  Pb4 Pb 0.00108 0.64811 0.34973 1.00000
  Pb5 Pb 0.28036 0.21964 0.21964 1.00000
  Pb6 Pb 0.50089 0.79079 0.20742 1.00000
  Pb7 Pb 0.50089 0.20742 0.79079 1.00000
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