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Mg2In5Pb12

Alexandria ALEX

Alex-ID: agm005643840 · Space group: C2/m (#12)

Basic Information

Formula
Mg2In5Pb12
Alex-ID
agm005643840
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
572.29
ų
Cell a
5.8059
Å
Cell b
10.6567
Å
Cell c
10.6567
Å
α angle
62.63
°
β angle
79.60
°
γ angle
79.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2In5Pb12
Mg
2.00 · 10.5%
In
5.00 · 26.3%
Pb
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0721
eV/atom
Formation energy
0.0526
eV/atom
Corrected total energy
-60.5385
eV
Raw total energy
-60.5385
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.2212
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_46_spg12

Decomposition

MgIn6 Mg4In3 Pb

Computed at

2023-06-25 23:27:19.832981

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: agm005643840).

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 agm005643840
data_agm005643840
_cell_length_a     5.80587
_cell_length_b     10.65673
_cell_length_c     10.65673
_cell_angle_alpha  62.62605
_cell_angle_beta   79.59818
_cell_angle_gamma  79.59818
_cell_volume       572.29389
_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 0.00000 0.24600 0.75400 1.00000
  Mg2 Mg 1.00000 0.75400 0.24600 1.00000
  In1 In 0.38685 0.19484 0.19484 1.00000
  In2 In 0.81676 0.30134 0.30134 1.00000
  In3 In 0.50000 0.00000 0.00000 1.00000
  In4 In 0.18324 0.69866 0.69866 1.00000
  In5 In 0.61315 0.80516 0.80516 1.00000
  Pb1 Pb 0.04523 0.90257 0.90257 1.00000
  Pb2 Pb 0.20666 0.54866 0.06118 1.00000
  Pb3 Pb 0.20666 0.06118 0.54866 1.00000
  Pb4 Pb 0.61505 0.63772 0.17776 1.00000
  Pb5 Pb 0.61505 0.17776 0.63772 1.00000
  Pb6 Pb 0.21416 0.42264 0.42264 1.00000
  Pb7 Pb 0.78584 0.57736 0.57736 1.00000
  Pb8 Pb 0.38495 0.36228 0.82224 1.00000
  Pb9 Pb 0.38495 0.82224 0.36228 1.00000
  Pb10 Pb 0.79334 0.45134 0.93882 1.00000
  Pb11 Pb 0.79334 0.93882 0.45134 1.00000
  Pb12 Pb 0.95477 0.09743 0.09743 1.00000
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