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Hg2Sb3I7

Alexandria ALEX

Alex-ID: agm101201119 · Space group: P1 (#1)

Basic Information

Formula
Hg2Sb3I7
Alex-ID
agm101201119
Elements
3
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
628.05
ų
Cell a
8.1689
Å
Cell b
6.1592
Å
Cell c
13.8371
Å
α angle
81.65
°
β angle
107.12
°
γ angle
109.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hg2Sb3I7
Hg
2.00 · 16.7%
Sb
3.00 · 25.0%
I
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0464
eV/atom
Formation energy
-0.2174
eV/atom
Corrected total energy
-26.5490
eV
Raw total energy
-26.5490
eV

Electronic Structure

Indirect band gap
1.0277
eV
Direct band gap
1.0507
eV
DOS at Fermi level
-0.0194
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_808_spg1

Decomposition

SbI3 Hg Sb

Computed at

2025-05-19 01:21:47

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: agm101201119).

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 agm101201119
data_agm101201119
_cell_length_a     8.16893
_cell_length_b     6.15925
_cell_length_c     13.83713
_cell_angle_alpha  81.64709
_cell_angle_beta   107.11770
_cell_angle_gamma  109.03497
_cell_volume       628.04915
_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 0.60014 0.34307 0.92745 1.00000
  Hg2 Hg 0.11111 0.55668 0.04285 1.00000
  Sb1 Sb 0.84900 0.76129 0.95925 1.00000
  Sb2 Sb 0.15669 0.11449 0.33742 1.00000
  Sb3 Sb 0.90405 0.77590 0.75792 1.00000
  I1 I 0.07661 0.01009 0.52386 1.00000
  I2 I 0.35166 0.31499 0.12580 1.00000
  I3 I 0.80992 0.01312 0.21211 1.00000
  I4 I 0.23987 0.70893 0.32283 1.00000
  I5 I 0.54233 0.63905 0.65551 1.00000
  I6 I 0.98043 0.35013 0.75471 1.00000
  I7 I 0.37819 0.91226 0.88029 1.00000
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