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Mg3Sn2Bi3

Alexandria ALEX

Alex-ID: agm009223129 · Space group: C2/m (#12)

Basic Information

Formula
Mg3Sn2Bi3
Alex-ID
agm009223129
Elements
3
Sites
16
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
463.11
ų
Cell a
11.6820
Å
Cell b
11.6820
Å
Cell c
10.3582
Å
α angle
58.94
°
β angle
58.94
°
γ angle
22.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg3Sn2Bi3
Mg
6.00 · 37.5%
Sn
4.00 · 25.0%
Bi
6.00 · 37.5%

Energy & Stability

Energy above hull
0.1025
eV/atom
Formation energy
-0.0268
eV/atom
Corrected total energy
-49.2934
eV
Raw total energy
-49.2934
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1327
eV
DOS at Fermi level
7.4300
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_1763_spg12

Decomposition

Bi Sn Mg3Bi2

Computed at

2024-03-17 12:56:52.304130

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: agm009223129).

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 agm009223129
data_agm009223129
_cell_length_a     11.68196
_cell_length_b     11.68196
_cell_length_c     10.35822
_cell_angle_alpha  58.94403
_cell_angle_beta   58.94403
_cell_angle_gamma  22.65898
_cell_volume       463.10610
_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 0.33201 0.33201 0.10799 1.00000
  Mg2 Mg 0.69447 0.69447 0.27855 1.00000
  Mg3 Mg 0.30553 0.30553 0.72145 1.00000
  Mg4 Mg 0.66799 0.66799 0.89201 1.00000
  Mg5 Mg 0.62536 0.62536 0.64415 1.00000
  Mg6 Mg 0.37464 0.37464 0.35585 1.00000
  Sn1 Sn 0.22254 0.22254 0.43856 1.00000
  Sn2 Sn 0.80901 0.80901 0.92834 1.00000
  Sn3 Sn 0.19099 0.19099 0.07166 1.00000
  Sn4 Sn 0.77746 0.77746 0.56144 1.00000
  Bi1 Bi 0.07712 0.07712 0.87271 1.00000
  Bi2 Bi 0.95233 0.95233 0.40576 1.00000
  Bi3 Bi 0.04767 0.04767 0.59424 1.00000
  Bi4 Bi 0.92288 0.92288 0.12729 1.00000
  Bi5 Bi 0.42940 0.42940 0.76292 1.00000
  Bi6 Bi 0.57060 0.57060 0.23708 1.00000
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