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Li3MgPb3

Alexandria ALEX

Alex-ID: agm005992455 · Space group: Cmmm (#65)

Basic Information

Formula
Li3MgPb3
Alex-ID
agm005992455
Elements
3
Sites
14
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
347.47
ų
Cell a
7.0417
Å
Cell b
7.0417
Å
Cell c
7.0086
Å
α angle
90.00
°
β angle
90.00
°
γ angle
89.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3MgPb3
Li
6.00 · 42.9%
Mg
2.00 · 14.3%
Pb
6.00 · 42.9%

Energy & Stability

Energy above hull
0.0690
eV/atom
Formation energy
-0.1783
eV/atom
Corrected total energy
-39.4185
eV
Raw total energy
-39.4185
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0072
eV
DOS at Fermi level
4.1583
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_294_spg65

Decomposition

Li5MgPb6 Li6MgPb5 LiMgPb

Computed at

2023-08-07 20:02:03.803641

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: agm005992455).

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 agm005992455
data_agm005992455
_cell_length_a     7.04166
_cell_length_b     7.04166
_cell_length_c     7.00856
_cell_angle_alpha  89.99555
_cell_angle_beta   89.99555
_cell_angle_gamma  89.06070
_cell_volume       347.47208
_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
  Li1 Li 0.26057 0.26057 0.50016 1.00000
  Li2 Li 0.25909 0.74091 0.50000 1.00000
  Li3 Li 0.74091 0.25909 0.50000 1.00000
  Li4 Li 0.26269 0.73731 0.00000 1.00000
  Li5 Li 0.73731 0.26269 1.00000 1.00000
  Li6 Li 0.73943 0.73943 0.49984 1.00000
  Mg1 Mg 0.27243 0.27243 0.99990 1.00000
  Mg2 Mg 0.72757 0.72757 0.00010 1.00000
  Pb1 Pb 0.99997 0.99997 0.75718 1.00000
  Pb2 Pb 0.49995 0.00006 0.25985 1.00000
  Pb3 Pb 0.00006 0.49995 0.25985 1.00000
  Pb4 Pb 0.50005 0.99994 0.74015 1.00000
  Pb5 Pb 0.99994 0.50005 0.74015 1.00000
  Pb6 Pb 0.00003 0.00003 0.24282 1.00000
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