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Li2Mg2In2Pb

Alexandria ALEX

Alex-ID: agm004555752 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Li2Mg2In2Pb
Alex-ID
agm004555752
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
159.65
ų
Cell a
5.3047
Å
Cell b
4.8194
Å
Cell c
8.5285
Å
α angle
113.65
°
β angle
90.00
°
γ angle
123.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Mg2In2Pb
Li
2.00 · 28.6%
Mg
2.00 · 28.6%
In
2.00 · 28.6%
Pb
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0747
eV/atom
Formation energy
-0.1230
eV/atom
Corrected total energy
-17.1257
eV
Raw total energy
-17.1257
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0666
eV
DOS at Fermi level
1.9539
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_337_spg12

Decomposition

LiIn Li2MgPb3 LiMgPb Mg4In3

Computed at

2022-06-22 06:11:41.327708

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: agm004555752).

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 agm004555752
data_agm004555752
_cell_length_a     5.30470
_cell_length_b     4.81937
_cell_length_c     8.52850
_cell_angle_alpha  113.65314
_cell_angle_beta   90.00000
_cell_angle_gamma  123.39118
_cell_volume       159.64927
_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 0.71903 0.43807 0.13524 1.00000
  Li2 Li 0.28097 0.56193 0.86476 1.00000
  Mg1 Mg 0.56907 0.13813 0.71993 1.00000
  Mg2 Mg 0.43093 0.86187 0.28007 1.00000
  In1 In 0.14225 0.28450 0.43118 1.00000
  In2 In 0.85775 0.71550 0.56882 1.00000
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
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