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Mg2Pb3

Alexandria ALEX

Alex-ID: agm005507403 · Space group: Fdd2 (#43)

Basic Information

Formula
Mg2Pb3
Alex-ID
agm005507403
Elements
2
Sites
10
Space group
Fdd2 (#43)
Crystal system
orthorhombic
Volume
276.22
ų
Cell a
9.7141
Å
Cell b
8.4440
Å
Cell c
6.4826
Å
α angle
80.03
°
β angle
58.88
°
γ angle
41.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2Pb3
Mg
4.00 · 40.0%
Pb
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0437
eV/atom
Formation energy
-0.0072
eV/atom
Corrected total energy
-28.7004
eV
Raw total energy
-28.7004
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0586
eV
DOS at Fermi level
4.0420
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_55_spg43

Decomposition

MgPb Pb

Computed at

2023-03-20 07:19:04.826490

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: agm005507403).

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 agm005507403
data_agm005507403
_cell_length_a     9.71411
_cell_length_b     8.44398
_cell_length_c     6.48264
_cell_angle_alpha  80.02619
_cell_angle_beta   58.88279
_cell_angle_gamma  41.09102
_cell_volume       276.21683
_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 0.19571 0.90259 0.34357 1.00000
  Mg2 Mg 0.55813 0.34357 0.90259 1.00000
  Mg3 Mg 0.34741 0.05429 0.69187 1.00000
  Mg4 Mg 0.90643 0.69187 0.05429 1.00000
  Pb1 Pb 0.73213 0.47135 0.36490 1.00000
  Pb2 Pb 0.43162 0.36490 0.47135 1.00000
  Pb3 Pb 0.77865 0.51787 0.81838 1.00000
  Pb4 Pb 0.88510 0.81838 0.51787 1.00000
  Pb5 Pb 0.08240 0.91760 0.91760 1.00000
  Pb6 Pb 0.33240 0.16760 0.16760 1.00000
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