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Ba(HgI3)2

Alexandria ALEX

Alex-ID: agm005654756 · Space group: C2/c (#15)

Basic Information

Formula
Ba(HgI3)2
Alex-ID
agm005654756
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
833.11
ų
Cell a
8.3805
Å
Cell b
10.4299
Å
Cell c
10.4299
Å
α angle
77.86
°
β angle
73.96
°
γ angle
73.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba(HgI3)2
Ba
2.00 · 11.1%
Hg
4.00 · 22.2%
I
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0394
eV/atom
Formation energy
-0.7406
eV/atom
Corrected total energy
-37.2223
eV
Raw total energy
-37.2223
eV

Electronic Structure

Indirect band gap
1.5706
eV
Direct band gap
1.6294
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_793_spg15

Decomposition

HgI2 BaI2

Computed at

2023-07-07 11:48:57.831694

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: agm005654756).

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 agm005654756
data_agm005654756
_cell_length_a     8.38050
_cell_length_b     10.42989
_cell_length_c     10.42989
_cell_angle_alpha  77.85968
_cell_angle_beta   73.95539
_cell_angle_gamma  73.95539
_cell_volume       833.11439
_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 0.25000 0.17757 0.82243 1.00000
  Ba2 Ba 0.75000 0.82243 0.17757 1.00000
  Hg1 Hg 0.26586 0.62101 0.78819 1.00000
  Hg2 Hg 0.23414 0.21181 0.37899 1.00000
  Hg3 Hg 0.73414 0.37899 0.21181 1.00000
  Hg4 Hg 0.76586 0.78819 0.62101 1.00000
  I1 I 0.48481 0.75351 0.53360 1.00000
  I2 I 0.01519 0.46640 0.24649 1.00000
  I3 I 0.51519 0.24649 0.46640 1.00000
  I4 I 0.98481 0.53360 0.75351 1.00000
  I5 I 0.00100 0.84567 0.38476 1.00000
  I6 I 0.49900 0.61524 0.15433 1.00000
  I7 I 0.99900 0.15433 0.61524 1.00000
  I8 I 0.50100 0.38476 0.84567 1.00000
  I9 I 0.14734 0.83638 0.94074 1.00000
  I10 I 0.35266 0.05926 0.16362 1.00000
  I11 I 0.85266 0.16362 0.05926 1.00000
  I12 I 0.64734 0.94074 0.83638 1.00000
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