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ZnCd11Pb

Alexandria ALEX

Alex-ID: agm005695864 · Space group: C2/m (#12)

Basic Information

Formula
ZnCd11Pb
Alex-ID
agm005695864
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
301.24
ų
Cell a
6.0039
Å
Cell b
7.5745
Å
Cell c
7.7015
Å
α angle
81.99
°
β angle
67.06
°
γ angle
69.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnCd11Pb
Zn
1.00 · 7.7%
Cd
11.00 · 84.6%
Pb
1.00 · 7.7%

Energy & Stability

Energy above hull
0.0552
eV/atom
Formation energy
0.0552
eV/atom
Corrected total energy
-14.4278
eV
Raw total energy
-14.4278
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0051
eV
DOS at Fermi level
3.8844
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC11_5_spg12

Decomposition

Zn Cd Pb

Computed at

2023-06-29 16:02:07.880185

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: agm005695864).

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 agm005695864
data_agm005695864
_cell_length_a     6.00388
_cell_length_b     7.57451
_cell_length_c     7.70152
_cell_angle_alpha  81.99273
_cell_angle_beta   67.05887
_cell_angle_gamma  69.06103
_cell_volume       301.23596
_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
  Zn1 Zn 0.50000 0.50000 0.00000 1.00000
  Cd1 Cd 0.29666 0.22103 0.21313 1.00000
  Cd2 Cd 0.70334 0.77897 0.78687 1.00000
  Cd3 Cd 0.49020 0.77897 0.21313 1.00000
  Cd4 Cd 0.50980 0.22103 0.78687 1.00000
  Cd5 Cd 0.34926 0.64620 0.65399 1.00000
  Cd6 Cd 0.65074 0.35380 0.34601 1.00000
  Cd7 Cd 0.99675 0.35380 0.65399 1.00000
  Cd8 Cd 0.00325 0.64620 0.34601 1.00000
  Cd9 Cd 0.00000 0.50000 0.00000 1.00000
  Cd10 Cd 0.50000 0.00000 0.50000 1.00000
  Cd11 Cd 0.00000 0.00000 0.50000 1.00000
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
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