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Mg4Sn2Hg

Alexandria ALEX

Alex-ID: agm005991955 · Space group: I4/mmm (#139)

Basic Information

Formula
Mg4Sn2Hg
Alex-ID
agm005991955
Elements
3
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
173.45
ų
Cell a
6.0902
Å
Cell b
6.0902
Å
Cell c
6.0902
Å
α angle
106.13
°
β angle
111.17
°
γ angle
111.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg4Sn2Hg
Mg
4.00 · 57.1%
Sn
2.00 · 28.6%
Hg
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0787
eV/atom
Formation energy
-0.0975
eV/atom
Corrected total energy
-15.4273
eV
Raw total energy
-15.4273
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.3162
eV
DOS at Fermi level
2.3224
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_28_spg97

Decomposition

Mg3SnHg2 Mg2Sn Sn

Computed at

2023-10-13 19:07:00

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: agm005991955).

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 agm005991955
data_agm005991955
_cell_length_a     6.09022
_cell_length_b     6.09022
_cell_length_c     6.09022
_cell_angle_alpha  106.12828
_cell_angle_beta   111.16811
_cell_angle_gamma  111.16811
_cell_volume       173.45031
_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 0.00000 0.00000 1.00000
  Mg2 Mg 0.50000 0.50000 0.50000 1.00000
  Mg3 Mg 0.00000 0.00000 0.50000 1.00000
  Mg4 Mg 0.00000 0.50000 0.00000 1.00000
  Sn1 Sn 0.50000 0.50000 0.00000 1.00000
  Sn2 Sn 0.50000 0.00000 0.50000 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
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