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InHg

Alexandria ALEX

Alex-ID: agm004466366 · Space group: Imm2 (#44)

Alexandria Database API

Basic Information

Formula
InHg
Alex-ID
agm004466366
Elements
2
Sites
12
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
325.02
ų
Cell a
12.4722
Å
Cell b
4.1794
Å
Cell c
6.2353
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
InHg
In
6.00 · 50.0%
Hg
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0597
eV/atom
Formation energy
0.0597
eV/atom
Corrected total energy
-18.0668
eV
Raw total energy
-18.0668
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.1422
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_2179_spg44

Decomposition

Hg In

Computed at

2022-05-30 07:03:25.215995

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: agm004466366).

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 agm004466366
data_agm004466366
_cell_length_a     12.47215
_cell_length_b     4.17941
_cell_length_c     6.23527
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       325.02104
_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 0.33999 0.00000 0.17715 1.00000
  In2 In 0.66001 0.00000 0.17715 1.00000
  In3 In 0.83999 0.50000 0.67715 1.00000
  In4 In 0.16001 0.50000 0.67715 1.00000
  In5 In 0.00000 0.00000 0.39690 1.00000
  In6 In 0.50000 0.50000 0.89690 1.00000
  Hg1 Hg 0.34115 0.00000 0.67470 1.00000
  Hg2 Hg 0.65885 0.00000 0.67470 1.00000
  Hg3 Hg 0.84115 0.50000 0.17470 1.00000
  Hg4 Hg 0.15885 0.50000 0.17470 1.00000
  Hg5 Hg 0.00000 0.00000 0.90137 1.00000
  Hg6 Hg 0.50000 0.50000 0.40137 1.00000
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