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Li4Mg2Pb

Alexandria ALEX

Alex-ID: agm003448554 · Space group: P1 (#1)

Basic Information

Formula
Li4Mg2Pb
Alex-ID
agm003448554
Elements
3
Sites
14
Space group
P1 (#1)
Crystal system
triclinic
Volume
294.55
ų
Cell a
7.3955
Å
Cell b
8.7002
Å
Cell c
7.6945
Å
α angle
141.04
°
β angle
91.99
°
γ angle
100.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li4Mg2Pb
Li
8.00 · 57.1%
Mg
4.00 · 28.6%
Pb
2.00 · 14.3%

Energy & Stability

Energy above hull
0.1046
eV/atom
Formation energy
-0.1121
eV/atom
Corrected total energy
-30.6758
eV
Raw total energy
-30.6758
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0254
eV
DOS at Fermi level
3.8828
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_941_spg1

Decomposition

LiMg2 LiMg7 Li7Pb2

Computed at

2022-02-17 23:05:52.159778

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: agm003448554).

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 agm003448554
data_agm003448554
_cell_length_a     7.39552
_cell_length_b     8.70023
_cell_length_c     7.69449
_cell_angle_alpha  141.04364
_cell_angle_beta   91.99024
_cell_angle_gamma  100.08643
_cell_volume       294.54868
_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 0.95059 0.16069 0.28025 1.00000
  Li2 Li 0.52882 0.45401 0.09396 1.00000
  Li3 Li 0.95241 0.66377 0.78549 1.00000
  Li4 Li 0.73408 0.89719 0.72265 1.00000
  Li5 Li 0.29127 0.03568 0.28489 1.00000
  Li6 Li 0.34628 0.87777 0.48341 1.00000
  Li7 Li 0.30586 0.60296 0.58681 1.00000
  Li8 Li 0.93794 0.84267 0.31868 1.00000
  Mg1 Mg 0.58146 0.71720 0.97721 1.00000
  Mg2 Mg 0.72195 0.22796 0.64400 1.00000
  Mg3 Mg 0.59782 0.28152 0.29737 1.00000
  Mg4 Mg 0.16814 0.41739 0.84129 1.00000
  Pb1 Pb 0.94039 0.47959 0.24176 1.00000
  Pb2 Pb 0.19300 0.09159 0.94223 1.00000
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