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Ba2HgI4

Alexandria ALEX

Alex-ID: agm044697792 · Space group: C2/m (#12)

Basic Information

Formula
Ba2HgI4
Alex-ID
agm044697792
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
412.01
ų
Cell a
5.1959
Å
Cell b
5.1959
Å
Cell c
17.9290
Å
α angle
80.81
°
β angle
99.19
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2HgI4
Ba
2.00 · 28.6%
Hg
1.00 · 14.3%
I
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0529
eV/atom
Formation energy
-1.4796
eV/atom
Corrected total energy
-20.7645
eV
Raw total energy
-20.7645
eV

Electronic Structure

Indirect band gap
3.6380
eV
Direct band gap
3.6866
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_438_spg2

Decomposition

Hg BaI2

Computed at

2025-05-02 10:35:08

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: agm044697792).

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 agm044697792
data_agm044697792
_cell_length_a     5.19589
_cell_length_b     5.19589
_cell_length_c     17.92896
_cell_angle_alpha  80.80980
_cell_angle_beta   99.19020
_cell_angle_gamma  119.99611
_cell_volume       412.01047
_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 0.43290 0.56710 0.78827 1.00000
  Ba2 Ba 0.56710 0.43290 0.21173 1.00000
  Hg1 Hg 0.00000 0.00000 0.50000 1.00000
  I1 I 0.13673 0.86327 0.88972 1.00000
  I2 I 0.27125 0.72875 0.31304 1.00000
  I3 I 0.72875 0.27125 0.68696 1.00000
  I4 I 0.86327 0.13673 0.11028 1.00000
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