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Hg2AsI

Alexandria ALEX

Alex-ID: agm005690775 · Space group: P2_1/m (#11)

Basic Information

Formula
Hg2AsI
Alex-ID
agm005690775
Elements
3
Sites
16
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
570.02
ų
Cell a
7.7800
Å
Cell b
9.5274
Å
Cell c
9.0554
Å
α angle
121.87
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hg2AsI
Hg
8.00 · 50.0%
As
4.00 · 25.0%
I
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0067
eV/atom
Formation energy
-0.1034
eV/atom
Corrected total energy
-29.3400
eV
Raw total energy
-29.3400
eV

Electronic Structure

Indirect band gap
0.1721
eV
Direct band gap
0.2179
eV
DOS at Fermi level
0.9619
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_8656_spg51

Decomposition

Hg5(AsI2)2 Hg As

Computed at

2023-07-11 21:09:54.468766

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: agm005690775).

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 agm005690775
data_agm005690775
_cell_length_a     7.78001
_cell_length_b     9.52742
_cell_length_c     9.05543
_cell_angle_alpha  121.87197
_cell_angle_beta   89.99999
_cell_angle_gamma  90.00002
_cell_volume       570.02003
_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 0.75009 0.68155 0.85715 1.00000
  Hg2 Hg 0.74991 0.18155 0.85715 1.00000
  Hg3 Hg 0.49977 0.74998 0.50010 1.00000
  Hg4 Hg 0.25009 0.81845 0.14285 1.00000
  Hg5 Hg 0.50023 0.25002 0.49990 1.00000
  Hg6 Hg 0.99977 0.75002 0.49990 1.00000
  Hg7 Hg 0.24991 0.31845 0.14285 1.00000
  Hg8 Hg 0.00023 0.24998 0.50010 1.00000
  As1 As 0.24983 0.63986 0.28435 1.00000
  As2 As 0.25017 0.13986 0.28435 1.00000
  As3 As 0.75017 0.36014 0.71565 1.00000
  As4 As 0.74983 0.86014 0.71565 1.00000
  I1 I 0.25007 0.13315 0.76520 1.00000
  I2 I 0.75007 0.36685 0.23480 1.00000
  I3 I 0.24993 0.63315 0.76520 1.00000
  I4 I 0.74993 0.86685 0.23480 1.00000
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