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In3Hg5I4

Alexandria ALEX

Alex-ID: agm005693394 · Space group: C2/m (#12)

Basic Information

Formula
In3Hg5I4
Alex-ID
agm005693394
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
493.66
ų
Cell a
5.5272
Å
Cell b
9.5988
Å
Cell c
10.4814
Å
α angle
70.65
°
β angle
74.71
°
γ angle
73.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In3Hg5I4
In
3.00 · 25.0%
Hg
5.00 · 41.7%
I
4.00 · 33.3%

Energy & Stability

Energy above hull
0.1065
eV/atom
Formation energy
-0.1632
eV/atom
Corrected total energy
-18.2724
eV
Raw total energy
-18.2724
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.4801
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C5_47_spg12

Decomposition

InI2 Hg InI

Computed at

2023-06-29 13:51:57.329458

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: agm005693394).

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 agm005693394
data_agm005693394
_cell_length_a     5.52723
_cell_length_b     9.59880
_cell_length_c     10.48142
_cell_angle_alpha  70.65073
_cell_angle_beta   74.70975
_cell_angle_gamma  73.26418
_cell_volume       493.66214
_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 0.34935 0.97311 0.32817 1.00000
  In2 In 0.00000 0.50000 0.50000 1.00000
  In3 In 0.65065 0.02689 0.67183 1.00000
  Hg1 Hg 0.59083 0.83843 0.97991 1.00000
  Hg2 Hg 0.50000 0.50000 0.50000 1.00000
  Hg3 Hg 0.25188 0.50971 0.98650 1.00000
  Hg4 Hg 0.74812 0.49029 0.01350 1.00000
  Hg5 Hg 0.40917 0.16157 0.02009 1.00000
  I1 I 0.00143 0.22621 0.77091 1.00000
  I2 I 0.27268 0.78864 0.66601 1.00000
  I3 I 0.72732 0.21136 0.33399 1.00000
  I4 I 0.99857 0.77379 0.22909 1.00000
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