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Hg3(SbI)2

Alexandria ALEX

Alex-ID: agm003305877 · Space group: P-1 (#2)

Basic Information

Formula
Hg3(SbI)2
Alex-ID
agm003305877
Elements
3
Sites
7
Space group
P-1 (#2)
Crystal system
triclinic
Volume
279.43
ų
Cell a
4.9638
Å
Cell b
6.9517
Å
Cell c
11.1694
Å
α angle
108.28
°
β angle
108.88
°
γ angle
115.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hg3(SbI)2
Hg
3.00 · 42.9%
Sb
2.00 · 28.6%
I
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0154
eV/atom
Formation energy
-0.1138
eV/atom
Corrected total energy
-13.2245
eV
Raw total energy
-13.2245
eV

Electronic Structure

Indirect band gap
0.4211
eV
Direct band gap
0.9741
eV
DOS at Fermi level
0.1317
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_471_spg2

Decomposition

SbI3 Hg Sb

Computed at

2022-02-03 23:16:08.166020

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: agm003305877).

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 agm003305877
data_agm003305877
_cell_length_a     4.96382
_cell_length_b     6.95171
_cell_length_c     11.16939
_cell_angle_alpha  108.27881
_cell_angle_beta   108.88169
_cell_angle_gamma  115.41331
_cell_volume       279.43074
_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
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
  Hg2 Hg 0.92642 0.65065 0.32971 1.00000
  Hg3 Hg 0.07358 0.34935 0.67029 1.00000
  Sb1 Sb 0.61662 0.35429 0.03005 1.00000
  Sb2 Sb 0.38338 0.64571 0.96995 1.00000
  I1 I 0.27461 0.90765 0.63979 1.00000
  I2 I 0.72539 0.09235 0.36021 1.00000
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