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Ca(Zn3Pb)2

Alexandria ALEX

Alex-ID: agm097438490 · Space group: Pm (#6)

Basic Information

Formula
Ca(Zn3Pb)2
Alex-ID
agm097438490
Elements
3
Sites
9
Space group
Pm (#6)
Crystal system
monoclinic
Volume
194.36
ų
Cell a
4.7276
Å
Cell b
4.9351
Å
Cell c
8.3345
Å
α angle
90.04
°
β angle
88.29
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca(Zn3Pb)2
Ca
1.00 · 11.1%
Zn
6.00 · 66.7%
Pb
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1687
eV/atom
Formation energy
-0.0081
eV/atom
Corrected total energy
-17.1611
eV
Raw total energy
-17.1610
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0813
eV
DOS at Fermi level
3.6056
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_4347_spg65

Decomposition

CaPb3 CaZn11 Pb

Computed at

2025-04-06 19:04:10

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: agm097438490).

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 agm097438490
data_agm097438490
_cell_length_a     4.72756
_cell_length_b     4.93508
_cell_length_c     8.33447
_cell_angle_alpha  90.03654
_cell_angle_beta   88.28934
_cell_angle_gamma  89.99836
_cell_volume       194.36371
_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 0.44957 0.55524 0.11239 1.00000
  Zn1 Zn 0.53765 0.30403 0.76609 1.00000
  Zn2 Zn 0.42011 0.55565 0.47800 1.00000
  Zn3 Zn 0.92430 0.55537 0.35573 1.00000
  Zn4 Zn 0.02473 0.55554 0.82727 1.00000
  Zn5 Zn 0.58386 0.05551 0.33552 1.00000
  Zn6 Zn 0.53652 0.80766 0.76690 1.00000
  Pb1 Pb 0.95207 0.05545 0.03600 1.00000
  Pb2 Pb 0.07118 0.05555 0.57210 1.00000
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