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BaIn5Hg6

Alexandria ALEX

Alex-ID: agm006115594 · Space group: P-1 (#2)

Basic Information

Formula
BaIn5Hg6
Alex-ID
agm006115594
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
344.89
ų
Cell a
7.0798
Å
Cell b
9.8602
Å
Cell c
8.3162
Å
α angle
90.39
°
β angle
107.05
°
γ angle
138.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaIn5Hg6
Hg
6.00 · 50.0%
Ba
1.00 · 8.3%
In
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0469
eV/atom
Formation energy
-0.0979
eV/atom
Corrected total energy
-19.1118
eV
Raw total energy
-19.1118
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.3045
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_130_spg2

Decomposition

BaIn3Hg Hg In

Computed at

2023-08-28 16:18:03.333471

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: agm006115594).

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 agm006115594
data_agm006115594
_cell_length_a     7.07985
_cell_length_b     9.86018
_cell_length_c     8.31616
_cell_angle_alpha  90.38629
_cell_angle_beta   107.04571
_cell_angle_gamma  138.33852
_cell_volume       344.88960
_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
  Hg1 Hg 0.30936 0.10008 0.47900 1.00000
  Hg2 Hg 0.62676 0.46635 0.87487 1.00000
  Hg3 Hg 0.83842 0.29806 0.30345 1.00000
  Hg4 Hg 0.16158 0.70194 0.69655 1.00000
  Hg5 Hg 0.37324 0.53365 0.12513 1.00000
  Hg6 Hg 0.69064 0.89992 0.52100 1.00000
  Ba1 Ba 0.00000 0.00000 0.00000 1.00000
  In1 In 0.63961 0.17728 0.89415 1.00000
  In2 In 0.06317 0.35248 0.70277 1.00000
  In3 In 0.50000 0.50000 0.50000 1.00000
  In4 In 0.93683 0.64752 0.29723 1.00000
  In5 In 0.36039 0.82272 0.10585 1.00000
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