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Mg3Pb8

Alexandria ALEX

Alex-ID: agm007803014 · Space group: C2/m (#12)

Basic Information

Formula
Mg3Pb8
Alex-ID
agm007803014
Elements
2
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
317.73
ų
Cell a
7.5166
Å
Cell b
7.5166
Å
Cell c
13.9530
Å
α angle
64.89
°
β angle
64.89
°
γ angle
26.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg3Pb8
Mg
3.00 · 27.3%
Pb
8.00 · 72.7%

Energy & Stability

Energy above hull
0.0190
eV/atom
Formation energy
-0.0157
eV/atom
Corrected total energy
-34.6234
eV
Raw total energy
-34.6234
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0508
eV
DOS at Fermi level
5.0062
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B8_244_spg2

Decomposition

MgPb Pb

Computed at

2024-07-10 10:39:01.937034

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: agm007803014).

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 agm007803014
data_agm007803014
_cell_length_a     7.51658
_cell_length_b     7.51658
_cell_length_c     13.95304
_cell_angle_alpha  64.88931
_cell_angle_beta   64.88931
_cell_angle_gamma  26.60710
_cell_volume       317.73248
_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
  Mg1 Mg 0.00000 0.00000 0.50000 1.00000
  Mg2 Mg 0.10095 0.10095 0.84463 1.00000
  Mg3 Mg 0.89905 0.89905 0.15537 1.00000
  Pb1 Pb 0.28271 0.28271 0.59355 1.00000
  Pb2 Pb 0.71729 0.71729 0.40645 1.00000
  Pb3 Pb 0.45241 0.45241 0.32633 1.00000
  Pb4 Pb 0.54759 0.54759 0.67367 1.00000
  Pb5 Pb 0.18635 0.18635 0.20738 1.00000
  Pb6 Pb 0.81365 0.81365 0.79262 1.00000
  Pb7 Pb 0.39247 0.39247 0.96122 1.00000
  Pb8 Pb 0.60753 0.60753 0.03878 1.00000
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