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Ba2SnHg6

Alexandria ALEX

Alex-ID: agm005665488 · Space group: P-3m1 (#164)

Basic Information

Formula
Ba2SnHg6
Alex-ID
agm005665488
Elements
3
Sites
9
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
271.79
ų
Cell a
6.4866
Å
Cell b
6.9541
Å
Cell c
6.9565
Å
α angle
119.99
°
β angle
89.97
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2SnHg6
Ba
2.00 · 22.2%
Sn
1.00 · 11.1%
Hg
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0063
eV/atom
Formation energy
-0.3648
eV/atom
Corrected total energy
-13.2976
eV
Raw total energy
-13.2976
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
3.9153
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_0_spg164

Decomposition

BaSnHg3 BaSnHg BaHg4

Computed at

2023-07-09 14:40:23.308486

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: agm005665488).

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 agm005665488
data_agm005665488
_cell_length_a     6.48660
_cell_length_b     6.95413
_cell_length_c     6.95648
_cell_angle_alpha  119.98883
_cell_angle_beta   89.97368
_cell_angle_gamma  89.99999
_cell_volume       271.78735
_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 0.82320 0.66658 0.33316 1.00000
  Ba2 Ba 0.17680 0.33342 0.66684 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.33190 0.36109 0.18061 1.00000
  Hg2 Hg 0.33177 0.81928 0.63855 1.00000
  Hg3 Hg 0.33190 0.81952 0.18061 1.00000
  Hg4 Hg 0.66810 0.63891 0.81939 1.00000
  Hg5 Hg 0.66823 0.18072 0.36145 1.00000
  Hg6 Hg 0.66810 0.18048 0.81939 1.00000
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