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Mg4In2Pb3

Alexandria ALEX

Alex-ID: agm005640118 · Space group: P2_1/c (#14)

Basic Information

Formula
Mg4In2Pb3
Alex-ID
agm005640118
Elements
3
Sites
18
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
484.59
ų
Cell a
7.0272
Å
Cell b
8.3977
Å
Cell c
8.5656
Å
α angle
90.00
°
β angle
90.00
°
γ angle
106.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg4In2Pb3
Mg
8.00 · 44.4%
In
4.00 · 22.2%
Pb
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0718
eV/atom
Formation energy
0.0040
eV/atom
Corrected total energy
-46.0131
eV
Raw total energy
-46.0131
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0181
eV
DOS at Fermi level
5.2942
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_1136_spg14

Decomposition

Mg4In3 Pb MgPb

Computed at

2023-06-27 12:01:17.860598

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: agm005640118).

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 agm005640118
data_agm005640118
_cell_length_a     7.02720
_cell_length_b     8.39766
_cell_length_c     8.56557
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  106.52712
_cell_volume       484.58862
_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 0.88300 0.12748 0.50705 1.00000
  Mg2 Mg 0.61700 0.87252 0.00705 1.00000
  Mg3 Mg 0.11700 0.87252 0.49295 1.00000
  Mg4 Mg 0.38300 0.12748 0.99295 1.00000
  Mg5 Mg 0.79486 0.35925 0.19795 1.00000
  Mg6 Mg 0.70514 0.64075 0.69795 1.00000
  Mg7 Mg 0.20514 0.64075 0.80205 1.00000
  Mg8 Mg 0.29486 0.35925 0.30205 1.00000
  In1 In 0.49036 0.05380 0.32270 1.00000
  In2 In 0.00964 0.94620 0.82270 1.00000
  In3 In 0.50964 0.94620 0.67730 1.00000
  In4 In 0.99036 0.05380 0.17730 1.00000
  Pb1 Pb 0.00000 0.50000 0.50000 1.00000
  Pb2 Pb 0.50000 0.50000 0.00000 1.00000
  Pb3 Pb 0.83383 0.28191 0.84353 1.00000
  Pb4 Pb 0.66617 0.71809 0.34353 1.00000
  Pb5 Pb 0.16617 0.71809 0.15647 1.00000
  Pb6 Pb 0.33383 0.28191 0.65647 1.00000
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