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Ca5Zn2Pb5

Alexandria ALEX

Alex-ID: agm005652220 · Space group: C2/m (#12)

Basic Information

Formula
Ca5Zn2Pb5
Alex-ID
agm005652220
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
345.02
ų
Cell a
4.8153
Å
Cell b
8.7761
Å
Cell c
9.0607
Å
α angle
73.09
°
β angle
74.59
°
γ angle
74.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca5Zn2Pb5
Ca
5.00 · 41.7%
Zn
2.00 · 16.7%
Pb
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0382
eV/atom
Formation energy
-0.4125
eV/atom
Corrected total energy
-36.0581
eV
Raw total energy
-36.0581
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0359
eV
DOS at Fermi level
4.7365
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_123_spg71

Decomposition

CaZnPb CaPb

Computed at

2023-06-18 22:39:39.080988

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: agm005652220).

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 agm005652220
data_agm005652220
_cell_length_a     4.81533
_cell_length_b     8.77610
_cell_length_c     9.06071
_cell_angle_alpha  73.08756
_cell_angle_beta   74.59006
_cell_angle_gamma  74.07729
_cell_volume       345.02051
_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 0.50000 0.50000 0.50000 1.00000
  Ca2 Ca 0.37484 0.32004 0.93028 1.00000
  Ca3 Ca 0.33409 0.99692 0.33490 1.00000
  Ca4 Ca 0.66591 0.00308 0.66510 1.00000
  Ca5 Ca 0.62516 0.67996 0.06972 1.00000
  Zn1 Zn 0.85139 0.57486 0.72237 1.00000
  Zn2 Zn 0.14861 0.42514 0.27763 1.00000
  Pb1 Pb 0.95948 0.73834 0.34271 1.00000
  Pb2 Pb 0.24724 0.73583 0.76969 1.00000
  Pb3 Pb 0.75276 0.26417 0.23031 1.00000
  Pb4 Pb 0.04052 0.26166 0.65729 1.00000
  Pb5 Pb 0.00000 0.00000 0.00000 1.00000
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