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Zn3Ge3Pb

Alexandria ALEX

Alex-ID: agm005403765 · Space group: Pm-3n (#223)

Basic Information

Formula
Zn3Ge3Pb
Alex-ID
agm005403765
Elements
3
Sites
14
Space group
Pm-3n (#223)
Crystal system
cubic
Volume
339.93
ų
Cell a
6.9790
Å
Cell b
6.9790
Å
Cell c
6.9790
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn3Ge3Pb
Pb
2.00 · 14.3%
Ge
6.00 · 42.9%
Zn
6.00 · 42.9%

Energy & Stability

Energy above hull
0.4197
eV/atom
Formation energy
0.4197
eV/atom
Corrected total energy
-36.9139
eV
Raw total energy
-36.9139
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.4211
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_138_spg223

Decomposition

Zn Ge Pb

Computed at

2022-10-06 22:32:13

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: agm005403765).

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 agm005403765
data_agm005403765
_cell_length_a     6.97903
_cell_length_b     6.97903
_cell_length_c     6.97903
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       339.92653
_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 0.50000 0.50000 0.50000 1.00000
  Pb2 Pb 0.00000 0.00000 0.00000 1.00000
  Ge1 Ge 0.25000 0.00000 0.50000 1.00000
  Ge2 Ge 0.00000 0.50000 0.25000 1.00000
  Ge3 Ge 0.50000 0.75000 0.00000 1.00000
  Ge4 Ge 0.75000 0.00000 0.50000 1.00000
  Ge5 Ge 0.00000 0.50000 0.75000 1.00000
  Ge6 Ge 0.50000 0.25000 0.00000 1.00000
  Zn1 Zn 0.00000 0.25000 0.50000 1.00000
  Zn2 Zn 0.00000 0.75000 0.50000 1.00000
  Zn3 Zn 0.50000 0.00000 0.75000 1.00000
  Zn4 Zn 0.75000 0.50000 0.00000 1.00000
  Zn5 Zn 0.50000 0.00000 0.25000 1.00000
  Zn6 Zn 0.25000 0.50000 0.00000 1.00000
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