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Ba3Sn4Hg7

Alexandria ALEX

Alex-ID: agm005698580 · Space group: C2/m (#12)

Basic Information

Formula
Ba3Sn4Hg7
Alex-ID
agm005698580
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
423.10
ų
Cell a
5.0565
Å
Cell b
9.6688
Å
Cell c
9.7039
Å
α angle
70.22
°
β angle
74.90
°
γ angle
74.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3Sn4Hg7
Ba
3.00 · 21.4%
Sn
4.00 · 28.6%
Hg
7.00 · 50.0%

Energy & Stability

Energy above hull
0.0184
eV/atom
Formation energy
-0.3593
eV/atom
Corrected total energy
-29.3366
eV
Raw total energy
-29.3366
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0113
eV
DOS at Fermi level
6.3258
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C7_8_spg12

Decomposition

BaSnHg3 BaSnHg Ba(SnHg)2

Computed at

2023-06-29 18:09:08.065071

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: agm005698580).

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 agm005698580
data_agm005698580
_cell_length_a     5.05652
_cell_length_b     9.66875
_cell_length_c     9.70390
_cell_angle_alpha  70.21991
_cell_angle_beta   74.89786
_cell_angle_gamma  74.84164
_cell_volume       423.09957
_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 0.31458 0.18943 0.18140 1.00000
  Ba2 Ba 0.68542 0.81057 0.81860 1.00000
  Ba3 Ba 0.00000 0.50000 0.50000 1.00000
  Sn1 Sn 0.65862 0.47321 0.20955 1.00000
  Sn2 Sn 0.34138 0.52679 0.79045 1.00000
  Sn3 Sn 0.85264 0.91832 0.37639 1.00000
  Sn4 Sn 0.14736 0.08168 0.62361 1.00000
  Hg1 Hg 0.33351 0.79639 0.53659 1.00000
  Hg2 Hg 0.50289 0.18964 0.80458 1.00000
  Hg3 Hg 0.84907 0.37886 0.92300 1.00000
  Hg4 Hg 0.66649 0.20361 0.46341 1.00000
  Hg5 Hg 0.15093 0.62114 0.07700 1.00000
  Hg6 Hg 0.00000 0.00000 0.00000 1.00000
  Hg7 Hg 0.49711 0.81036 0.19542 1.00000
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