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Ba3(SiHg2)2

Alexandria ALEX

Alex-ID: agm005656108 · Space group: C2/m (#12)

Basic Information

Formula
Ba3(SiHg2)2
Alex-ID
agm005656108
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
283.03
ų
Cell a
4.7671
Å
Cell b
6.7258
Å
Cell c
9.7078
Å
α angle
102.59
°
β angle
90.00
°
γ angle
110.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3(SiHg2)2
Ba
3.00 · 33.3%
Si
2.00 · 22.2%
Hg
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0586
eV/atom
Formation energy
-0.3709
eV/atom
Corrected total energy
-21.3962
eV
Raw total energy
-21.3962
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0244
eV
DOS at Fermi level
4.2878
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_600_spg12

Decomposition

BaSi2 BaHg2

Computed at

2023-06-28 06:49:28.287202

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: agm005656108).

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 agm005656108
data_agm005656108
_cell_length_a     4.76713
_cell_length_b     6.72582
_cell_length_c     9.70783
_cell_angle_alpha  102.59493
_cell_angle_beta   90.00001
_cell_angle_gamma  110.75605
_cell_volume       283.03497
_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 0.66448 0.32897 0.65310 1.00000
  Ba2 Ba 0.00000 0.00000 0.00000 1.00000
  Ba3 Ba 0.33552 0.67103 0.34690 1.00000
  Si1 Si 0.60988 0.21976 0.27682 1.00000
  Si2 Si 0.39012 0.78024 0.72318 1.00000
  Hg1 Hg 0.72333 0.44666 0.07581 1.00000
  Hg2 Hg 0.27667 0.55334 0.92419 1.00000
  Hg3 Hg 0.94577 0.89155 0.62544 1.00000
  Hg4 Hg 0.05423 0.10845 0.37456 1.00000
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