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In4HgI8

Alexandria ALEX

Alex-ID: agm097612337 · Space group: P1 (#1)

Basic Information

Formula
In4HgI8
Alex-ID
agm097612337
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
592.39
ų
Cell a
4.9841
Å
Cell b
12.6728
Å
Cell c
11.1308
Å
α angle
59.32
°
β angle
89.12
°
γ angle
79.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In4HgI8
In
4.00 · 30.8%
Hg
1.00 · 7.7%
I
8.00 · 61.5%

Energy & Stability

Energy above hull
0.1185
eV/atom
Formation energy
-0.3322
eV/atom
Corrected total energy
-28.1590
eV
Raw total energy
-28.1590
eV

Electronic Structure

Indirect band gap
1.1246
eV
Direct band gap
1.2924
eV
DOS at Fermi level
-0.0030
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1215_spg1

Decomposition

InI2 Hg

Computed at

2025-06-21 22:08:50

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: agm097612337).

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 agm097612337
data_agm097612337
_cell_length_a     4.98407
_cell_length_b     12.67281
_cell_length_c     11.13076
_cell_angle_alpha  59.32122
_cell_angle_beta   89.11588
_cell_angle_gamma  79.65067
_cell_volume       592.38967
_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
  In1 In 0.60496 0.06561 0.85544 1.00000
  In2 In 0.72560 0.41094 0.01696 1.00000
  In3 In 0.65419 0.57471 0.55801 1.00000
  In4 In 0.90795 0.04176 0.43857 1.00000
  Hg1 Hg 0.36490 0.96575 0.09812 1.00000
  I1 I 0.35514 0.17479 0.20567 1.00000
  I2 I 0.78729 0.64315 0.11874 1.00000
  I3 I 0.17470 0.56448 0.76678 1.00000
  I4 I 0.36462 0.16870 0.58218 1.00000
  I5 I 0.07855 0.82772 0.32711 1.00000
  I6 I 0.60957 0.43347 0.33900 1.00000
  I7 I 0.86073 0.25848 0.82831 1.00000
  I8 I 0.01180 0.87045 0.86511 1.00000
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