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Mg5Sn2Hg2Bi

Alexandria ALEX

Alex-ID: agm005137593 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Mg5Sn2Hg2Bi
Alex-ID
agm005137593
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
500.36
ų
Cell a
3.6614
Å
Cell b
11.6901
Å
Cell c
11.6901
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg5Sn2Hg2Bi
Mg
10.00 · 50.0%
Sn
4.00 · 20.0%
Hg
4.00 · 20.0%
Bi
2.00 · 10.0%

Energy & Stability

Energy above hull
0.0924
eV/atom
Formation energy
-0.0782
eV/atom
Corrected total energy
-42.7264
eV
Raw total energy
-42.7263
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.2927
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D5_49_spg127

Decomposition

Mg3SnHg2 Mg2Sn Mg3Bi2 Sn

Computed at

2022-07-15 00:09:15.977625

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: agm005137593).

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 agm005137593
data_agm005137593
_cell_length_a     3.66137
_cell_length_b     11.69012
_cell_length_c     11.69012
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       500.35890
_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 0.50000 0.21477 0.00957 1.00000
  Mg2 Mg 0.50000 0.78523 0.99043 1.00000
  Mg3 Mg 0.50000 0.00957 0.78523 1.00000
  Mg4 Mg 0.50000 0.71477 0.49043 1.00000
  Mg5 Mg 0.50000 0.99043 0.21477 1.00000
  Mg6 Mg 0.50000 0.28523 0.50957 1.00000
  Mg7 Mg 0.50000 0.50957 0.71477 1.00000
  Mg8 Mg 0.50000 0.49043 0.28523 1.00000
  Mg9 Mg 0.50000 0.50000 0.00000 1.00000
  Mg10 Mg 0.50000 0.00000 0.50000 1.00000
  Sn1 Sn 0.00000 0.67206 0.17206 1.00000
  Sn2 Sn 0.00000 0.32794 0.82794 1.00000
  Sn3 Sn 0.00000 0.17206 0.32794 1.00000
  Sn4 Sn 0.00000 0.82794 0.67206 1.00000
  Hg1 Hg 0.00000 0.14179 0.64179 1.00000
  Hg2 Hg 0.00000 0.85821 0.35821 1.00000
  Hg3 Hg 0.00000 0.64179 0.85821 1.00000
  Hg4 Hg 0.00000 0.35821 0.14179 1.00000
  Bi1 Bi 0.00000 0.00000 0.00000 1.00000
  Bi2 Bi 0.00000 0.50000 0.50000 1.00000
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