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Ba(SnHg)6

Alexandria ALEX

Alex-ID: agm003695751 · Space group: Immm (#71)

Basic Information

Formula
Ba(SnHg)6
Alex-ID
agm003695751
Elements
3
Sites
13
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
373.67
ų
Cell a
6.5718
Å
Cell b
8.2285
Å
Cell c
8.2285
Å
α angle
78.75
°
β angle
66.46
°
γ angle
66.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba(SnHg)6
Ba
1.00 · 7.7%
Sn
6.00 · 46.2%
Hg
6.00 · 46.2%

Energy & Stability

Energy above hull
0.0874
eV/atom
Formation energy
-0.0540
eV/atom
Corrected total energy
-28.8077
eV
Raw total energy
-28.8077
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0423
eV
DOS at Fermi level
4.1104
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C6_49_spg71

Decomposition

Ba(SnHg)2 Hg Sn

Computed at

2022-04-13 10:31:52.825989

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: agm003695751).

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 agm003695751
data_agm003695751
_cell_length_a     6.57179
_cell_length_b     8.22847
_cell_length_c     8.22847
_cell_angle_alpha  78.75240
_cell_angle_beta   66.46352
_cell_angle_gamma  66.46352
_cell_volume       373.66921
_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
  Ba1 Ba 0.00000 0.00000 0.00000 1.00000
  Sn1 Sn 0.00000 0.50000 0.00000 1.00000
  Sn2 Sn 0.50000 0.50000 0.00000 1.00000
  Sn3 Sn 0.00000 0.00000 0.50000 1.00000
  Sn4 Sn 0.50000 0.00000 0.50000 1.00000
  Sn5 Sn 0.50000 0.75934 0.24066 1.00000
  Sn6 Sn 0.50000 0.24066 0.75934 1.00000
  Hg1 Hg 0.34950 0.65050 0.65050 1.00000
  Hg2 Hg 0.65050 0.34950 0.34950 1.00000
  Hg3 Hg 0.00000 0.36004 0.63996 1.00000
  Hg4 Hg 0.00000 0.63996 0.36004 1.00000
  Hg5 Hg 0.31095 0.18905 0.18905 1.00000
  Hg6 Hg 0.68905 0.81095 0.81095 1.00000
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