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Mg(InPb2)2

Alexandria ALEX

Alex-ID: agm003449082 · Space group: I4/mmm (#139)

Basic Information

Formula
Mg(InPb2)2
Alex-ID
agm003449082
Elements
3
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
240.18
ų
Cell a
5.5520
Å
Cell b
5.5520
Å
Cell c
8.7249
Å
α angle
108.55
°
β angle
108.55
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg(InPb2)2
Mg
1.00 · 14.3%
In
2.00 · 28.6%
Pb
4.00 · 57.1%

Energy & Stability

Energy above hull
0.3565
eV/atom
Formation energy
0.3308
eV/atom
Corrected total energy
-19.6516
eV
Raw total energy
-19.6516
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0198
eV
DOS at Fermi level
4.5978
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_163_spg139

Decomposition

MgIn6 Mg4In3 Pb

Computed at

2022-02-18 00:14:22.913559

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: agm003449082).

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 agm003449082
data_agm003449082
_cell_length_a     5.55197
_cell_length_b     5.55197
_cell_length_c     8.72487
_cell_angle_alpha  108.55226
_cell_angle_beta   108.55226
_cell_angle_gamma  90.00000
_cell_volume       240.17544
_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 0.00000 0.00000 1.00000
  In1 In 0.61750 0.61750 0.23499 1.00000
  In2 In 0.38250 0.38250 0.76501 1.00000
  Pb1 Pb 0.81082 0.81082 0.62164 1.00000
  Pb2 Pb 0.18918 0.18918 0.37836 1.00000
  Pb3 Pb 0.00000 0.50000 0.00000 1.00000
  Pb4 Pb 0.50000 0.00000 0.00000 1.00000
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