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MgIn4Pb15

Alexandria ALEX

Alex-ID: agm006040892 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
MgIn4Pb15
Alex-ID
agm006040892
Elements
3
Sites
20
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
606.27
ų
Cell a
4.8900
Å
Cell b
4.8900
Å
Cell c
25.3538
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgIn4Pb15
Mg
1.00 · 5.0%
In
4.00 · 20.0%
Pb
15.00 · 75.0%

Energy & Stability

Energy above hull
0.0328
eV/atom
Formation energy
0.0227
eV/atom
Corrected total energy
-67.8452
eV
Raw total energy
-67.8452
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0344
eV
DOS at Fermi level
12.5147
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C15_2_spg123

Decomposition

MgIn6 Mg4In3 Pb

Computed at

2023-08-15 10:19:32.484759

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: agm006040892).

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 agm006040892
data_agm006040892
_cell_length_a     4.89004
_cell_length_b     4.89004
_cell_length_c     25.35376
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       606.27201
_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 0.00000 0.00000 0.19751 1.00000
  In2 In 0.00000 0.00000 0.39885 1.00000
  In3 In 0.00000 0.00000 0.60115 1.00000
  In4 In 0.00000 0.00000 0.80249 1.00000
  Pb1 Pb 0.50000 0.50000 0.00000 1.00000
  Pb2 Pb 0.50000 0.50000 0.19735 1.00000
  Pb3 Pb 0.50000 0.50000 0.39900 1.00000
  Pb4 Pb 0.50000 0.50000 0.60100 1.00000
  Pb5 Pb 0.50000 0.50000 0.80265 1.00000
  Pb6 Pb 0.50000 0.00000 0.09652 1.00000
  Pb7 Pb 0.50000 0.00000 0.29791 1.00000
  Pb8 Pb 0.50000 0.00000 0.50000 1.00000
  Pb9 Pb 0.50000 0.00000 0.70209 1.00000
  Pb10 Pb 0.50000 0.00000 0.90348 1.00000
  Pb11 Pb 0.00000 0.50000 0.09652 1.00000
  Pb12 Pb 0.00000 0.50000 0.29791 1.00000
  Pb13 Pb 0.00000 0.50000 0.50000 1.00000
  Pb14 Pb 0.00000 0.50000 0.70209 1.00000
  Pb15 Pb 0.00000 0.50000 0.90348 1.00000
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