Navigation

HEAS Data Platform · Materials Science Database

Ba2Sn2Hg3

Alexandria ALEX

Alex-ID: agm003303554 · Space group: C2/m (#12)

Basic Information

Formula
Ba2Sn2Hg3
Alex-ID
agm003303554
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
226.65
ų
Cell a
5.0878
Å
Cell b
6.6764
Å
Cell c
7.5062
Å
α angle
104.73
°
β angle
90.00
°
γ angle
112.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Sn2Hg3
Ba
2.00 · 28.6%
Sn
2.00 · 28.6%
Hg
3.00 · 42.9%

Energy & Stability

Energy above hull
0.0578
eV/atom
Formation energy
-0.4268
eV/atom
Corrected total energy
-15.9212
eV
Raw total energy
-15.9212
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0264
eV
DOS at Fermi level
3.8223
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_207_spg12

Decomposition

BaSnHg3 BaSnHg

Computed at

2022-02-03 23:22:51.064371

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: agm003303554).

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 agm003303554
data_agm003303554
_cell_length_a     5.08783
_cell_length_b     6.67636
_cell_length_c     7.50623
_cell_angle_alpha  104.72880
_cell_angle_beta   90.00000
_cell_angle_gamma  112.39769
_cell_volume       226.64994
_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 0.86413 0.72825 0.23271 1.00000
  Ba2 Ba 0.13587 0.27175 0.76729 1.00000
  Sn1 Sn 0.83556 0.67111 0.72574 1.00000
  Sn2 Sn 0.16444 0.32889 0.27426 1.00000
  Hg1 Hg 0.50000 0.00000 0.00000 1.00000
  Hg2 Hg 0.60129 0.20258 0.43053 1.00000
  Hg3 Hg 0.39871 0.79742 0.56947 1.00000
Get direct link