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Mg10Sn4Pb

Alexandria ALEX

Alex-ID: agm022425581 · Space group: I4/mmm (#139)

Basic Information

Formula
Mg10Sn4Pb
Alex-ID
agm022425581
Elements
3
Sites
15
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
398.61
ų
Cell a
17.4622
Å
Cell b
17.4622
Å
Cell c
17.4622
Å
α angle
164.12
°
β angle
164.12
°
γ angle
22.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg10Sn4Pb
Mg
10.00 · 66.7%
Sn
4.00 · 26.7%
Pb
1.00 · 6.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.1679
eV/atom
Corrected total energy
-38.1839
eV
Raw total energy
-38.1839
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0078
eV
DOS at Fermi level
2.3374
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C10_3_spg12

Decomposition

Mg10Sn4Pb

Computed at

2024-12-11 02:15:11

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: agm022425581).

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 agm022425581
data_agm022425581
_cell_length_a     17.46224
_cell_length_b     17.46224
_cell_length_c     17.46224
_cell_angle_alpha  164.11948
_cell_angle_beta   164.11948
_cell_angle_gamma  22.53153
_cell_volume       398.61319
_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 0.15041 0.65041 0.50000 1.00000
  Mg2 Mg 0.55088 0.05088 0.50000 1.00000
  Mg3 Mg 0.94912 0.44912 0.50000 1.00000
  Mg4 Mg 0.34959 0.84959 0.50000 1.00000
  Mg5 Mg 0.75000 0.25000 0.50000 1.00000
  Mg6 Mg 0.05088 0.55088 0.50000 1.00000
  Mg7 Mg 0.44912 0.94912 0.50000 1.00000
  Mg8 Mg 0.84959 0.34959 0.50000 1.00000
  Mg9 Mg 0.25000 0.75000 0.50000 1.00000
  Mg10 Mg 0.65041 0.15041 0.50000 1.00000
  Sn1 Sn 0.39936 0.39936 0.00000 1.00000
  Sn2 Sn 0.79980 0.79980 0.00000 1.00000
  Sn3 Sn 0.20020 0.20020 0.00000 1.00000
  Sn4 Sn 0.60064 0.60064 0.00000 1.00000
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
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