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Mg(SnHg)2

Alexandria ALEX

Alex-ID: agm002931671 · Space group: I4/mmm (#139)

Basic Information

Formula
Mg(SnHg)2
Alex-ID
agm002931671
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
138.42
ų
Cell a
4.2138
Å
Cell b
4.2138
Å
Cell c
8.3454
Å
α angle
75.38
°
β angle
75.38
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg(SnHg)2
Mg
1.00 · 20.0%
Hg
2.00 · 40.0%
Sn
2.00 · 40.0%

Energy & Stability

Energy above hull
0.2015
eV/atom
Formation energy
0.1257
eV/atom
Corrected total energy
-9.6937
eV
Raw total energy
-9.6937
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0115
eV
DOS at Fermi level
1.9663
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_106_spg139

Decomposition

Hg Sn MgHg

Computed at

2017-06-21 22:55:57

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: agm002931671).

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 agm002931671
data_agm002931671
_cell_length_a     4.21383
_cell_length_b     4.21383
_cell_length_c     8.34535
_cell_angle_alpha  75.37652
_cell_angle_beta   75.37652
_cell_angle_gamma  90.00000
_cell_volume       138.41630
_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 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.40835 0.40835 0.18331 1.00000
  Hg2 Hg 0.59165 0.59165 0.81669 1.00000
  Sn1 Sn 0.75000 0.25000 0.50000 1.00000
  Sn2 Sn 0.25000 0.75000 0.50000 1.00000
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