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Zn2AsPb2

Alexandria ALEX

Alex-ID: agm003028362 · Space group: P4/mbm (#127)

Basic Information

Formula
Zn2AsPb2
Alex-ID
agm003028362
Elements
3
Sites
10
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
245.48
ų
Cell a
8.6995
Å
Cell b
8.6995
Å
Cell c
3.2437
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn2AsPb2
Pb
4.00 · 40.0%
As
2.00 · 20.0%
Zn
4.00 · 40.0%

Energy & Stability

Energy above hull
0.3366
eV/atom
Formation energy
0.2666
eV/atom
Corrected total energy
-26.5793
eV
Raw total energy
-26.5793
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.4140
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_138_spg127

Decomposition

Zn3As2 Zn Pb

Computed at

2016-12-02 16:50:39

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: agm003028362).

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 agm003028362
data_agm003028362
_cell_length_a     8.69949
_cell_length_b     8.69949
_cell_length_c     3.24367
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       245.48458
_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 0.29929 0.79929 0.00000 1.00000
  Pb2 Pb 0.79929 0.70071 0.00000 1.00000
  Pb3 Pb 0.70071 0.20071 0.00000 1.00000
  Pb4 Pb 0.20071 0.29929 0.00000 1.00000
  As1 As 0.00000 0.00000 0.00000 1.00000
  As2 As 0.50000 0.50000 0.00000 1.00000
  Zn1 Zn 0.10224 0.60224 0.50000 1.00000
  Zn2 Zn 0.60224 0.89776 0.50000 1.00000
  Zn3 Zn 0.89776 0.39776 0.50000 1.00000
  Zn4 Zn 0.39776 0.10224 0.50000 1.00000
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