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In2HgSb

Alexandria ALEX

Alex-ID: agm005776070 · Space group: Cm (#8)

Basic Information

Formula
In2HgSb
Alex-ID
agm005776070
Elements
3
Sites
8
Space group
Cm (#8)
Crystal system
monoclinic
Volume
261.26
ų
Cell a
4.5720
Å
Cell b
7.7116
Å
Cell c
8.9299
Å
α angle
61.77
°
β angle
90.02
°
γ angle
72.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In2HgSb
In
4.00 · 50.0%
Hg
2.00 · 25.0%
Sb
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1278
eV/atom
Formation energy
0.0758
eV/atom
Corrected total energy
-19.4385
eV
Raw total energy
-19.4385
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0102
eV
DOS at Fermi level
2.8689
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_7871_spg12

Decomposition

In Hg InSb

Computed at

2023-07-14 17:15:32.210853

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: agm005776070).

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 agm005776070
data_agm005776070
_cell_length_a     4.57203
_cell_length_b     7.71161
_cell_length_c     8.92994
_cell_angle_alpha  61.77257
_cell_angle_beta   90.01908
_cell_angle_gamma  72.77799
_cell_volume       261.25731
_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 0.08733 0.51854 0.13817 1.00000
  In2 In 0.91278 0.86796 0.43038 1.00000
  In3 In 0.71643 0.26107 0.70852 1.00000
  In4 In 0.38999 0.91237 0.97190 1.00000
  Hg1 Hg 0.61996 0.45337 0.92072 1.00000
  Hg2 Hg 0.92982 0.83263 0.75855 1.00000
  Sb1 Sb 0.30771 0.07819 0.21960 1.00000
  Sb2 Sb 0.12315 0.44766 0.48672 1.00000
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