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Mg(BiPb)3

Alexandria ALEX

Alex-ID: agm005993088 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Mg(BiPb)3
Alex-ID
agm005993088
Elements
3
Sites
14
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
461.49
ų
Cell a
6.8262
Å
Cell b
6.8263
Å
Cell c
11.2204
Å
α angle
89.99
°
β angle
89.99
°
γ angle
61.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg(BiPb)3
Mg
2.00 · 14.3%
Bi
6.00 · 42.9%
Pb
6.00 · 42.9%

Energy & Stability

Energy above hull
0.1037
eV/atom
Formation energy
0.0531
eV/atom
Corrected total energy
-47.9821
eV
Raw total energy
-47.9821
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0148
eV
DOS at Fermi level
8.7773
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_603_spg65

Decomposition

Mg8Bi6Pb Pb Bi

Computed at

2023-08-07 20:31:09.107827

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: agm005993088).

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 agm005993088
data_agm005993088
_cell_length_a     6.82625
_cell_length_b     6.82625
_cell_length_c     11.22039
_cell_angle_alpha  89.98551
_cell_angle_beta   89.98549
_cell_angle_gamma  61.96384
_cell_volume       461.48889
_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 0.25056 0.25056 0.00018 1.00000
  Mg2 Mg 0.74944 0.74944 0.99982 1.00000
  Bi1 Bi 0.99992 0.99992 0.74909 1.00000
  Bi2 Bi 0.50036 0.99966 0.22959 1.00000
  Bi3 Bi 0.99966 0.50036 0.22959 1.00000
  Bi4 Bi 0.49964 0.00034 0.77041 1.00000
  Bi5 Bi 0.00034 0.49964 0.77041 1.00000
  Bi6 Bi 0.00008 0.00008 0.25091 1.00000
  Pb1 Pb 0.25324 0.25324 0.49969 1.00000
  Pb2 Pb 0.25197 0.74803 0.50000 1.00000
  Pb3 Pb 0.74803 0.25197 0.50000 1.00000
  Pb4 Pb 0.25785 0.74215 1.00000 1.00000
  Pb5 Pb 0.74215 0.25785 0.00000 1.00000
  Pb6 Pb 0.74676 0.74676 0.50031 1.00000
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