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Ba6In2Hg

Alexandria ALEX

Alex-ID: agm005706266 · Space group: Immm (#71)

Basic Information

Formula
Ba6In2Hg
Alex-ID
agm005706266
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
838.28
ų
Cell a
10.2890
Å
Cell b
10.2890
Å
Cell c
10.2890
Å
α angle
109.08
°
β angle
110.51
°
γ angle
108.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba6In2Hg
Ba
12.00 · 66.7%
In
4.00 · 22.2%
Hg
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0692
eV/atom
Formation energy
-0.2505
eV/atom
Corrected total energy
-39.3815
eV
Raw total energy
-39.3815
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0026
eV
DOS at Fermi level
23.6602
Total magnetisation
1.9536
μB

Additional Information

Prototype ID

AB2C6_730_spg71

Decomposition

Ba4InHg Ba2In

Computed at

2023-07-07 12:37:49.240441

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: agm005706266).

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 agm005706266
data_agm005706266
_cell_length_a     10.28902
_cell_length_b     10.28902
_cell_length_c     10.28902
_cell_angle_alpha  109.08322
_cell_angle_beta   110.51439
_cell_angle_gamma  108.82122
_cell_volume       838.28050
_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 0.42053 0.25087 0.16966 1.00000
  Ba2 Ba 0.57947 0.74913 0.83034 1.00000
  Ba3 Ba 0.91879 0.74913 0.16966 1.00000
  Ba4 Ba 0.08121 0.25087 0.83034 1.00000
  Ba5 Ba 0.20321 0.74002 0.94323 1.00000
  Ba6 Ba 0.79679 0.25998 0.05677 1.00000
  Ba7 Ba 0.79679 0.74002 0.53682 1.00000
  Ba8 Ba 0.20321 0.25998 0.46318 1.00000
  Ba9 Ba 0.28529 0.95403 0.66874 1.00000
  Ba10 Ba 0.71471 0.04597 0.33126 1.00000
  Ba11 Ba 0.71471 0.38345 0.66874 1.00000
  Ba12 Ba 0.28529 0.61655 0.33126 1.00000
  In1 In 0.50000 0.37778 0.87777 1.00000
  In2 In 0.50000 0.62223 0.12223 1.00000
  In3 In 0.36353 0.00000 0.36353 1.00000
  In4 In 0.63647 1.00000 0.63647 1.00000
  Hg1 Hg 1.00000 0.50000 0.50000 1.00000
  Hg2 Hg 0.00000 0.00000 0.00000 1.00000
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