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Mg6AlPb5

Alexandria ALEX

Alex-ID: agm006113728 · Space group: Immm (#71)

Basic Information

Formula
Mg6AlPb5
Alex-ID
agm006113728
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
302.62
ų
Cell a
4.8172
Å
Cell b
8.7576
Å
Cell c
8.7576
Å
α angle
110.66
°
β angle
105.96
°
γ angle
105.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg6AlPb5
Pb
5.00 · 41.7%
Mg
6.00 · 50.0%
Al
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0406
eV/atom
Formation energy
-0.0190
eV/atom
Corrected total energy
-32.0834
eV
Raw total energy
-32.0834
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.0491
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_50_spg71

Decomposition

Mg2Pb MgAl19 MgPb

Computed at

2023-08-31 18:47:25.714678

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: agm006113728).

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 agm006113728
data_agm006113728
_cell_length_a     4.81717
_cell_length_b     8.75760
_cell_length_c     8.75764
_cell_angle_alpha  110.65687
_cell_angle_beta   105.96410
_cell_angle_gamma  105.96288
_cell_volume       302.61867
_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 0.50001 0.15801 0.84199 1.00000
  Pb2 Pb 0.00001 0.32946 0.67054 1.00000
  Pb3 Pb 0.50000 0.50000 0.50000 1.00000
  Pb4 Pb 0.99999 0.67054 0.32946 1.00000
  Pb5 Pb 0.49999 0.84198 0.15801 1.00000
  Mg1 Mg 0.24359 0.08321 0.40400 1.00000
  Mg2 Mg 0.75641 0.59600 0.91679 1.00000
  Mg3 Mg 0.74546 0.24546 0.24546 1.00000
  Mg4 Mg 0.25454 0.75454 0.75454 1.00000
  Mg5 Mg 0.24359 0.40400 0.08321 1.00000
  Mg6 Mg 0.75641 0.91679 0.59600 1.00000
  Al1 Al 0.00000 0.00000 0.00000 1.00000
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