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Mg(InPb2)2

Alexandria ALEX

Alex-ID: agm024683570 · Space group: C2/m (#12)

Basic Information

Formula
Mg(InPb2)2
Alex-ID
agm024683570
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
202.14
ų
Cell a
5.9354
Å
Cell b
5.9354
Å
Cell c
7.5675
Å
α angle
84.69
°
β angle
95.31
°
γ angle
130.34
°

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
0.0306
eV/atom
Formation energy
0.0049
eV/atom
Corrected total energy
-21.9331
eV
Raw total energy
-21.9331
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0191
eV
DOS at Fermi level
2.7798
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_176_spg12

Decomposition

MgIn6 Mg4In3 Pb

Computed at

2025-06-24 19:14:08

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: agm024683570).

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 agm024683570
data_agm024683570
_cell_length_a     5.93536
_cell_length_b     5.93536
_cell_length_c     7.56752
_cell_angle_alpha  84.68566
_cell_angle_beta   95.31434
_cell_angle_gamma  130.34116
_cell_volume       202.13676
_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 0.50000 1.00000
  In1 In 0.27821 0.72179 0.36816 1.00000
  In2 In 0.72179 0.27821 0.63184 1.00000
  Pb1 Pb 0.43381 0.56619 0.77028 1.00000
  Pb2 Pb 0.56619 0.43381 0.22972 1.00000
  Pb3 Pb 0.14392 0.85608 0.91064 1.00000
  Pb4 Pb 0.85608 0.14392 0.08936 1.00000
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