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Mg6BiPb5

Alexandria ALEX

Alex-ID: agm006113731 · Space group: Immm (#71)

Basic Information

Formula
Mg6BiPb5
Alex-ID
agm006113731
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
316.48
ų
Cell a
5.3616
Å
Cell b
9.2171
Å
Cell c
9.2171
Å
α angle
120.12
°
β angle
107.29
°
γ angle
107.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg6BiPb5
Pb
5.00 · 41.7%
Mg
6.00 · 50.0%
Bi
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0411
eV/atom
Formation energy
-0.0497
eV/atom
Corrected total energy
-32.5871
eV
Raw total energy
-32.5871
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.6727
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_53_spg71

Decomposition

Mg3Bi2 Pb MgPb

Computed at

2023-08-31 20:03:27.354112

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: agm006113731).

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 agm006113731
data_agm006113731
_cell_length_a     5.36162
_cell_length_b     9.21707
_cell_length_c     9.21708
_cell_angle_alpha  120.12229
_cell_angle_beta   107.29213
_cell_angle_gamma  107.29184
_cell_volume       316.48281
_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 0.50000 0.17083 0.82917 1.00000
  Pb2 Pb 1.00000 0.33469 0.66531 1.00000
  Pb3 Pb 0.50000 0.50000 0.50000 1.00000
  Pb4 Pb 0.00000 0.66531 0.33469 1.00000
  Pb5 Pb 0.50000 0.82917 0.17083 1.00000
  Mg1 Mg 0.24760 0.08090 0.41364 1.00000
  Mg2 Mg 0.75240 0.58636 0.91910 1.00000
  Mg3 Mg 0.74599 0.24349 0.24349 1.00000
  Mg4 Mg 0.25401 0.75651 0.75651 1.00000
  Mg5 Mg 0.24760 0.41364 0.08090 1.00000
  Mg6 Mg 0.75240 0.91910 0.58636 1.00000
  Bi1 Bi 0.00000 0.00000 0.00000 1.00000
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