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Zn2RePb2

Alexandria ALEX

Alex-ID: agm005409239 · Space group: I4/mmm (#139)

Basic Information

Formula
Zn2RePb2
Alex-ID
agm005409239
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
118.84
ų
Cell a
6.9215
Å
Cell b
6.9215
Å
Cell c
6.9215
Å
α angle
143.09
°
β angle
143.09
°
γ angle
53.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn2RePb2
Zn
2.00 · 40.0%
Re
1.00 · 20.0%
Pb
2.00 · 40.0%

Energy & Stability

Energy above hull
1.2321
eV/atom
Formation energy
1.2321
eV/atom
Corrected total energy
-16.2605
eV
Raw total energy
-16.2605
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0045
eV
DOS at Fermi level
3.2248
Total magnetisation
3.3673
μB

Additional Information

Prototype ID

AB2C2_5_spg139

Decomposition

Zn Re Pb

Computed at

2023-03-17 22:15:43.408235

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: agm005409239).

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 agm005409239
data_agm005409239
_cell_length_a     6.92146
_cell_length_b     6.92146
_cell_length_c     6.92146
_cell_angle_alpha  143.09155
_cell_angle_beta   143.09155
_cell_angle_gamma  53.18793
_cell_volume       118.84050
_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 0.59239 0.59239 0.00000 1.00000
  Zn2 Zn 0.40761 0.40761 0.00000 1.00000
  Re1 Re 0.00000 0.00000 0.00000 1.00000
  Pb1 Pb 0.25000 0.75000 0.50000 1.00000
  Pb2 Pb 0.75000 0.25000 0.50000 1.00000
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