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MgSnPb3

Alexandria ALEX

Alex-ID: agm005898564 · Space group: C2/m (#12)

Basic Information

Formula
MgSnPb3
Alex-ID
agm005898564
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
291.95
ų
Cell a
5.7646
Å
Cell b
6.9650
Å
Cell c
8.1660
Å
α angle
106.70
°
β angle
110.67
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgSnPb3
Mg
2.00 · 20.0%
Sn
2.00 · 20.0%
Pb
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0792
eV/atom
Formation energy
0.0224
eV/atom
Corrected total energy
-33.2212
eV
Raw total energy
-33.2212
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0324
eV
DOS at Fermi level
5.2105
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_4822_spg12

Decomposition

Mg2Sn Pb Sn

Computed at

2023-07-04 18:32:12.562810

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: agm005898564).

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 agm005898564
data_agm005898564
_cell_length_a     5.76464
_cell_length_b     6.96502
_cell_length_c     8.16600
_cell_angle_alpha  106.69538
_cell_angle_beta   110.66883
_cell_angle_gamma  89.99998
_cell_volume       291.94987
_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 0.09893 0.94926 0.19787 1.00000
  Mg2 Mg 0.90107 0.05074 0.80213 1.00000
  Sn1 Sn 0.50310 0.77806 0.00620 1.00000
  Sn2 Sn 0.49690 0.22194 0.99380 1.00000
  Pb1 Pb 0.91052 0.58574 0.82104 1.00000
  Pb2 Pb 0.08948 0.41426 0.17896 1.00000
  Pb3 Pb 0.69611 0.64522 0.39223 1.00000
  Pb4 Pb 0.30389 0.35478 0.60777 1.00000
  Pb5 Pb 0.70623 0.14093 0.41246 1.00000
  Pb6 Pb 0.29377 0.85907 0.58754 1.00000
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