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InHgO2

Alexandria ALEX

Alex-ID: agm005773671 · Space group: P2_1/m (#11)

Basic Information

Formula
InHgO2
Alex-ID
agm005773671
Elements
3
Sites
8
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
133.62
ų
Cell a
3.3451
Å
Cell b
5.8270
Å
Cell c
7.1105
Å
α angle
105.41
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
InHgO2
In
2.00 · 25.0%
Hg
2.00 · 25.0%
O
4.00 · 50.0%

Energy & Stability

Energy above hull
0.1208
eV/atom
Formation energy
-1.2755
eV/atom
Corrected total energy
-36.2979
eV
Raw total energy
-33.4887
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.6461
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_9455_spg11

Decomposition

HgO In2O3 Hg

Computed at

2023-07-13 05:36:30.342930

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: agm005773671).

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 agm005773671
data_agm005773671
_cell_length_a     3.34515
_cell_length_b     5.82701
_cell_length_c     7.11050
_cell_angle_alpha  105.40958
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       133.61691
_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 0.25000 0.74958 0.50012 1.00000
  In2 In 0.75000 0.25042 0.49988 1.00000
  Hg1 Hg 0.25000 0.22438 0.99974 1.00000
  Hg2 Hg 0.75000 0.77562 0.00026 1.00000
  O1 O 0.75000 0.86438 0.34252 1.00000
  O2 O 0.25000 0.36766 0.34055 1.00000
  O3 O 0.75000 0.63234 0.65945 1.00000
  O4 O 0.25000 0.13562 0.65748 1.00000
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