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MgZnPb

Alexandria ALEX

Alex-ID: agm003102497 · Space group: C2 (#5)

Basic Information

Formula
MgZnPb
Alex-ID
agm003102497
Elements
3
Sites
6
Space group
C2 (#5)
Crystal system
monoclinic
Volume
141.67
ų
Cell a
5.9063
Å
Cell b
5.8577
Å
Cell c
5.0933
Å
α angle
67.93
°
β angle
79.31
°
γ angle
60.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgZnPb
Pb
2.00 · 33.3%
Mg
2.00 · 33.3%
Zn
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1683
eV/atom
Formation energy
0.0824
eV/atom
Corrected total energy
-12.6678
eV
Raw total energy
-12.6678
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0613
eV
DOS at Fermi level
2.3341
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_285_spg43

Decomposition

Mg4Zn7 Pb MgPb

Computed at

2015-06-10 08:53:24

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: agm003102497).

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 agm003102497
data_agm003102497
_cell_length_a     5.90629
_cell_length_b     5.85771
_cell_length_c     5.09330
_cell_angle_alpha  67.93029
_cell_angle_beta   79.30515
_cell_angle_gamma  60.17611
_cell_volume       141.67462
_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 0.31818 0.76135 0.90469 1.00000
  Pb2 Pb 0.87693 0.98007 0.40563 1.00000
  Mg1 Mg 0.94597 0.44529 0.90528 1.00000
  Mg2 Mg 0.55181 0.14451 0.90437 1.00000
  Zn1 Zn 0.66860 0.58532 0.40485 1.00000
  Zn2 Zn 0.22831 0.30598 0.40397 1.00000
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