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In3Hg2

Alexandria ALEX

Alex-ID: agm009283741 · Space group: Cm (#8)

Basic Information

Formula
In3Hg2
Alex-ID
agm009283741
Elements
2
Sites
10
Space group
Cm (#8)
Crystal system
monoclinic
Volume
278.40
ų
Cell a
10.1655
Å
Cell b
10.1655
Å
Cell c
3.4726
Å
α angle
86.25
°
β angle
86.25
°
γ angle
51.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In3Hg2
In
6.00 · 60.0%
Hg
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0892
eV/atom
Formation energy
0.0892
eV/atom
Corrected total energy
-17.1699
eV
Raw total energy
-17.1699
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1178
eV
DOS at Fermi level
4.8354
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_75_spg6

Decomposition

Hg In

Computed at

2024-05-10 02:33:26.603224

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: agm009283741).

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 agm009283741
data_agm009283741
_cell_length_a     10.16549
_cell_length_b     10.16549
_cell_length_c     3.47259
_cell_angle_alpha  86.25251
_cell_angle_beta   86.25251
_cell_angle_gamma  51.06522
_cell_volume       278.40082
_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 0.83050 0.83050 0.97570 1.00000
  In2 In 0.14716 0.72119 0.44407 1.00000
  In3 In 0.72119 0.14716 0.44407 1.00000
  In4 In 0.52491 0.90873 0.51389 1.00000
  In5 In 0.90873 0.52491 0.51389 1.00000
  In6 In 0.24066 0.24066 0.00551 1.00000
  Hg1 Hg 0.57055 0.57055 0.34548 1.00000
  Hg2 Hg 0.40634 0.40634 0.96248 1.00000
  Hg3 Hg 0.90422 0.24574 0.89745 1.00000
  Hg4 Hg 0.24574 0.90422 0.89745 1.00000
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