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Mg3SnBi

Alexandria ALEX

Alex-ID: agm005753639 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
Mg3SnBi
Alex-ID
agm005753639
Elements
3
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
548.73
ų
Cell a
4.8850
Å
Cell b
10.8859
Å
Cell c
10.8859
Å
α angle
92.99
°
β angle
77.49
°
γ angle
77.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg3SnBi
Mg
12.00 · 60.0%
Sn
4.00 · 20.0%
Bi
4.00 · 20.0%

Energy & Stability

Energy above hull
0.1041
eV/atom
Formation energy
-0.0845
eV/atom
Corrected total energy
-52.3605
eV
Raw total energy
-52.3605
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0556
eV
DOS at Fermi level
6.1032
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_4865_spg74

Decomposition

Mg2Sn Sn Mg3Bi2

Computed at

2023-07-04 16:30:24.777142

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: agm005753639).

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 agm005753639
data_agm005753639
_cell_length_a     4.88499
_cell_length_b     10.88595
_cell_length_c     10.88595
_cell_angle_alpha  92.99265
_cell_angle_beta   77.48898
_cell_angle_gamma  77.48899
_cell_volume       548.73086
_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 0.61251 0.23221 0.05129 1.00000
  Mg2 Mg 0.11251 0.05129 0.23221 1.00000
  Mg3 Mg 0.88749 0.94871 0.76779 1.00000
  Mg4 Mg 0.38749 0.76779 0.94871 1.00000
  Mg5 Mg 0.86750 0.31316 0.47388 1.00000
  Mg6 Mg 0.36750 0.47388 0.31316 1.00000
  Mg7 Mg 0.63250 0.52612 0.68684 1.00000
  Mg8 Mg 0.13250 0.68684 0.52612 1.00000
  Mg9 Mg 0.86428 0.64087 0.12242 1.00000
  Mg10 Mg 0.36428 0.12242 0.64087 1.00000
  Mg11 Mg 0.63572 0.87758 0.35913 1.00000
  Mg12 Mg 0.13572 0.35913 0.87758 1.00000
  Sn1 Sn 0.25000 0.75264 0.24736 1.00000
  Sn2 Sn 0.25000 0.06144 0.93856 1.00000
  Sn3 Sn 0.75000 0.24736 0.75264 1.00000
  Sn4 Sn 0.75000 0.93856 0.06144 1.00000
  Bi1 Bi 0.98740 0.37183 0.16769 1.00000
  Bi2 Bi 0.48740 0.16769 0.37183 1.00000
  Bi3 Bi 0.51260 0.83231 0.62817 1.00000
  Bi4 Bi 0.01260 0.62817 0.83231 1.00000
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