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In7Hg2

Alexandria ALEX

Alex-ID: agm010023486 · Space group: C2/m (#12)

Basic Information

Formula
In7Hg2
Alex-ID
agm010023486
Elements
2
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
240.63
ų
Cell a
7.2449
Å
Cell b
7.2449
Å
Cell c
8.0153
Å
α angle
72.26
°
β angle
72.26
°
γ angle
37.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In7Hg2
In
7.00 · 77.8%
Hg
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0534
eV/atom
Formation energy
0.0534
eV/atom
Corrected total energy
-19.6291
eV
Raw total energy
-19.6291
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.8029
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B7_166_spg12

Decomposition

Hg In

Computed at

2024-05-14 05:05:29.701766

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: agm010023486).

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 agm010023486
data_agm010023486
_cell_length_a     7.24493
_cell_length_b     7.24493
_cell_length_c     8.01534
_cell_angle_alpha  72.26178
_cell_angle_beta   72.26178
_cell_angle_gamma  37.15756
_cell_volume       240.63310
_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 0.44694 0.44694 0.33600 1.00000
  In2 In 0.55306 0.55306 0.66400 1.00000
  In3 In 0.11386 0.11386 0.32528 1.00000
  In4 In 0.88614 0.88614 0.67472 1.00000
  In5 In 0.00000 0.00000 0.00000 1.00000
  In6 In 0.22106 0.22106 0.66850 1.00000
  In7 In 0.77894 0.77894 0.33150 1.00000
  Hg1 Hg 0.33459 0.33459 0.00368 1.00000
  Hg2 Hg 0.66541 0.66541 0.99632 1.00000
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