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Mg8Pb2Au3

Alexandria ALEX

Alex-ID: agm005642698 · Space group: Cmmm (#65)

Basic Information

Formula
Mg8Pb2Au3
Alex-ID
agm005642698
Elements
3
Sites
13
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
304.64
ų
Cell a
4.5674
Å
Cell b
9.1766
Å
Cell c
8.5934
Å
α angle
122.24
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg8Pb2Au3
Mg
8.00 · 61.5%
Pb
2.00 · 15.4%
Au
3.00 · 23.1%

Energy & Stability

Energy above hull
0.0824
eV/atom
Formation energy
-0.2913
eV/atom
Corrected total energy
-33.7922
eV
Raw total energy
-33.7922
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.1130
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C8_146_spg65

Decomposition

Mg2Au Mg3Au Pb

Computed at

2023-06-16 00:42:48.578784

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: agm005642698).

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 agm005642698
data_agm005642698
_cell_length_a     4.56736
_cell_length_b     9.17657
_cell_length_c     8.59339
_cell_angle_alpha  122.24049
_cell_angle_beta   89.99984
_cell_angle_gamma  90.00001
_cell_volume       304.63930
_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 0.60796 0.21641 1.00000
  Mg2 Mg 1.00000 0.39204 0.78359 1.00000
  Mg3 Mg 1.00000 0.11864 0.23718 1.00000
  Mg4 Mg 0.00000 0.88136 0.76282 1.00000
  Mg5 Mg 0.50000 0.63538 0.77211 1.00000
  Mg6 Mg 0.50000 0.13570 0.77036 1.00000
  Mg7 Mg 0.50000 0.86430 0.22964 1.00000
  Mg8 Mg 0.50000 0.36462 0.22789 1.00000
  Pb1 Pb 0.50000 0.25597 0.51076 1.00000
  Pb2 Pb 0.50000 0.74403 0.48924 1.00000
  Au1 Au 0.50000 0.00000 0.00000 1.00000
  Au2 Au 0.00000 0.24769 0.99923 1.00000
  Au3 Au 1.00000 0.75231 0.00077 1.00000
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