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Mg5(InPb)3

Alexandria ALEX

Alex-ID: agm005684906 · Space group: Cm (#8)

Basic Information

Formula
Mg5(InPb)3
Alex-ID
agm005684906
Elements
3
Sites
11
Space group
Cm (#8)
Crystal system
monoclinic
Volume
286.86
ų
Cell a
3.5043
Å
Cell b
10.3201
Å
Cell c
9.0493
Å
α angle
115.55
°
β angle
102.38
°
γ angle
89.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg5(InPb)3
Mg
5.00 · 45.5%
In
3.00 · 27.3%
Pb
3.00 · 27.3%

Energy & Stability

Energy above hull
0.0433
eV/atom
Formation energy
-0.0283
eV/atom
Corrected total energy
-27.7180
eV
Raw total energy
-27.7180
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.3288
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C5_84_spg44

Decomposition

Mg4In3 Pb MgPb

Computed at

2023-06-24 13:04:39.537412

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: agm005684906).

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 agm005684906
data_agm005684906
_cell_length_a     3.50427
_cell_length_b     10.32006
_cell_length_c     9.04928
_cell_angle_alpha  115.54556
_cell_angle_beta   102.37516
_cell_angle_gamma  89.92153
_cell_volume       286.86495
_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 0.72941 0.57622 0.35170 1.00000
  Mg2 Mg 0.36742 0.29598 0.66215 1.00000
  Mg3 Mg 0.54076 0.15702 0.99065 1.00000
  Mg4 Mg 0.38033 0.81131 0.67007 1.00000
  Mg5 Mg 0.71011 0.07774 0.32655 1.00000
  In1 In 0.04802 0.90370 0.99820 1.00000
  In2 In 0.21577 0.31947 0.32415 1.00000
  In3 In 0.86581 0.05052 0.65832 1.00000
  Pb1 Pb 0.04845 0.43107 0.01213 1.00000
  Pb2 Pb 0.20172 0.80724 0.30147 1.00000
  Pb3 Pb 0.89220 0.56974 0.70462 1.00000
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