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Ba6HgI12

Alexandria ALEX

Alex-ID: agm006126502 · Space group: R-3m (#166)

Basic Information

Formula
Ba6HgI12
Alex-ID
agm006126502
Elements
3
Sites
19
Space group
R-3m (#166)
Crystal system
trigonal
Volume
994.74
ų
Cell a
10.4637
Å
Cell b
10.4637
Å
Cell c
10.4637
Å
α angle
105.31
°
β angle
105.31
°
γ angle
105.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba6HgI12
Ba
6.00 · 31.6%
Hg
1.00 · 5.3%
I
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0582
eV/atom
Formation energy
-1.6357
eV/atom
Corrected total energy
-61.5771
eV
Raw total energy
-61.5771
eV

Electronic Structure

Indirect band gap
3.3627
eV
Direct band gap
3.3627
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C12_10_spg166

Decomposition

Hg BaI2

Computed at

2023-08-25 19:10:46.776651

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: agm006126502).

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 agm006126502
data_agm006126502
_cell_length_a     10.46368
_cell_length_b     10.46368
_cell_length_c     10.46368
_cell_angle_alpha  105.31409
_cell_angle_beta   105.31409
_cell_angle_gamma  105.31408
_cell_volume       994.73500
_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 0.65859 0.25145 0.25145 1.00000
  Ba2 Ba 0.25145 0.25145 0.65859 1.00000
  Ba3 Ba 0.25145 0.65859 0.25145 1.00000
  Ba4 Ba 0.74855 0.74855 0.34141 1.00000
  Ba5 Ba 0.34141 0.74855 0.74855 1.00000
  Ba6 Ba 0.74855 0.34141 0.74855 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
  I1 I 0.87086 0.12914 0.50000 1.00000
  I2 I 0.82560 0.55455 0.55455 1.00000
  I3 I 0.55455 0.55455 0.82560 1.00000
  I4 I 0.44545 0.17440 0.44545 1.00000
  I5 I 0.44545 0.44545 0.17440 1.00000
  I6 I 0.17440 0.44545 0.44545 1.00000
  I7 I 0.12914 0.50000 0.87086 1.00000
  I8 I 0.50000 0.87086 0.12914 1.00000
  I9 I 0.12914 0.87086 0.50000 1.00000
  I10 I 0.87086 0.50000 0.12914 1.00000
  I11 I 0.50000 0.12914 0.87086 1.00000
  I12 I 0.55455 0.82560 0.55455 1.00000
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