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Mg3SnHg6

Alexandria ALEX

Alex-ID: agm006010387 · Space group: Pnnm (#58)

Alexandria Database API

Basic Information

Formula
Mg3SnHg6
Alex-ID
agm006010387
Elements
3
Sites
20
Space group
Pnnm (#58)
Crystal system
orthorhombic
Volume
491.51
ų
Cell a
4.7388
Å
Cell b
8.4456
Å
Cell c
12.2808
Å
α angle
90.00
°
β angle
90.10
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg3SnHg6
Mg
6.00 · 30.0%
Sn
2.00 · 10.0%
Hg
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0692
eV/atom
Formation energy
-0.0445
eV/atom
Corrected total energy
-22.7948
eV
Raw total energy
-22.7948
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0040
eV
DOS at Fermi level
4.9278
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_626_spg58

Decomposition

Hg Sn MgHg

Computed at

2023-09-17 10:40:06

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: agm006010387).

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 agm006010387
data_agm006010387
_cell_length_a     4.73885
_cell_length_b     8.44559
_cell_length_c     12.28081
_cell_angle_alpha  90.00000
_cell_angle_beta   90.09720
_cell_angle_gamma  90.00000
_cell_volume       491.50604
_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 0.49935 0.15056 0.85638 1.00000
  Mg2 Mg 0.50000 0.50000 0.00000 1.00000
  Mg3 Mg 0.50065 0.84944 0.14362 1.00000
  Mg4 Mg 0.99935 0.34944 0.35638 1.00000
  Mg5 Mg 0.00000 0.00000 0.50000 1.00000
  Mg6 Mg 0.00065 0.65056 0.64362 1.00000
  Sn1 Sn 0.50000 0.50000 0.50000 1.00000
  Sn2 Sn 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.49988 0.79723 0.87555 1.00000
  Hg2 Hg 0.50052 0.85284 0.59088 1.00000
  Hg3 Hg 0.50014 0.52061 0.24270 1.00000
  Hg4 Hg 0.49986 0.47939 0.75730 1.00000
  Hg5 Hg 0.49948 0.14716 0.40912 1.00000
  Hg6 Hg 0.50012 0.20277 0.12445 1.00000
  Hg7 Hg 0.99988 0.70277 0.37555 1.00000
  Hg8 Hg 0.00052 0.64716 0.09088 1.00000
  Hg9 Hg 0.00014 0.97939 0.74270 1.00000
  Hg10 Hg 0.99986 0.02061 0.25730 1.00000
  Hg11 Hg 0.99948 0.35284 0.90912 1.00000
  Hg12 Hg 0.00012 0.29723 0.62445 1.00000
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