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Ba2Cd2Pb

Alexandria ALEX

Alex-ID: agm002915768 · Space group: I4/mmm (#139)

Basic Information

Formula
Ba2Cd2Pb
Alex-ID
agm002915768
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
191.27
ų
Cell a
4.2089
Å
Cell b
4.2089
Å
Cell c
11.1995
Å
α angle
79.17
°
β angle
79.17
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Cd2Pb
Pb
1.00 · 20.0%
Ba
2.00 · 40.0%
Cd
2.00 · 40.0%

Energy & Stability

Energy above hull
0.1583
eV/atom
Formation energy
-0.2813
eV/atom
Corrected total energy
-10.8076
eV
Raw total energy
-10.8076
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0161
eV
DOS at Fermi level
4.6435
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_106_spg139

Decomposition

Ba2Cd3Pb Ba2CdPb

Computed at

2017-06-22 16:14:53

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: agm002915768).

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 agm002915768
data_agm002915768
_cell_length_a     4.20894
_cell_length_b     4.20894
_cell_length_c     11.19953
_cell_angle_alpha  79.16934
_cell_angle_beta   79.16934
_cell_angle_gamma  90.00000
_cell_volume       191.26773
_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 0.00000 0.00000 0.00000 1.00000
  Ba1 Ba 0.39706 0.39706 0.20589 1.00000
  Ba2 Ba 0.60294 0.60294 0.79411 1.00000
  Cd1 Cd 0.75000 0.25000 0.50000 1.00000
  Cd2 Cd 0.25000 0.75000 0.50000 1.00000
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