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HEAS Data Platform · Materials Science Database

Mg5BiPb6

Alexandria ALEX

Alex-ID: agm006113734 · Space group: Immm (#71)

Basic Information

Formula
Mg5BiPb6
Alex-ID
agm006113734
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
329.99
ų
Cell a
5.0283
Å
Cell b
8.9395
Å
Cell c
8.9395
Å
α angle
108.72
°
β angle
106.88
°
γ angle
106.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg5BiPb6
Pb
6.00 · 50.0%
Mg
5.00 · 41.7%
Bi
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0467
eV/atom
Formation energy
-0.0335
eV/atom
Corrected total energy
-34.5063
eV
Raw total energy
-34.5063
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.4769
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_50_spg71

Decomposition

Mg3Bi2 Pb MgPb

Computed at

2023-08-31 16:52:15.003565

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: agm006113734).

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 agm006113734
data_agm006113734
_cell_length_a     5.02835
_cell_length_b     8.93952
_cell_length_c     8.93953
_cell_angle_alpha  108.72126
_cell_angle_beta   106.87555
_cell_angle_gamma  106.87539
_cell_volume       329.98615
_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 0.26899 0.10026 0.43980 1.00000
  Pb2 Pb 0.73101 0.56020 0.89974 1.00000
  Pb3 Pb 0.77871 0.28037 0.28037 1.00000
  Pb4 Pb 0.22129 0.71963 0.71963 1.00000
  Pb5 Pb 0.26899 0.43980 0.10026 1.00000
  Pb6 Pb 0.73101 0.89974 0.56020 1.00000
  Mg1 Mg 0.50000 0.14993 0.85007 1.00000
  Mg2 Mg 1.00000 0.31741 0.68259 1.00000
  Mg3 Mg 0.50000 0.50000 0.50000 1.00000
  Mg4 Mg 0.00000 0.68259 0.31741 1.00000
  Mg5 Mg 0.50000 0.85007 0.14993 1.00000
  Bi1 Bi 0.00000 0.00000 0.00000 1.00000
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