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In3Hg5

Alexandria ALEX

Alex-ID: agm009487526 · Space group: Immm (#71)

Basic Information

Formula
In3Hg5
Alex-ID
agm009487526
Elements
2
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
211.92
ų
Cell a
10.2535
Å
Cell b
10.2535
Å
Cell c
10.2535
Å
α angle
155.36
°
β angle
151.82
°
γ angle
37.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In3Hg5
In
3.00 · 37.5%
Hg
5.00 · 62.5%

Energy & Stability

Energy above hull
0.0533
eV/atom
Formation energy
0.0533
eV/atom
Corrected total energy
-9.6872
eV
Raw total energy
-9.6872
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.0257
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5_39_spg71

Decomposition

Hg In

Computed at

2024-05-14 04:54:38.882842

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: agm009487526).

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 agm009487526
data_agm009487526
_cell_length_a     10.25350
_cell_length_b     10.25350
_cell_length_c     10.25350
_cell_angle_alpha  155.36052
_cell_angle_beta   151.81930
_cell_angle_gamma  37.77600
_cell_volume       211.92313
_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 0.37264 0.87264 0.50000 1.00000
  In2 In 0.62736 0.12736 0.50000 1.00000
  In3 In 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.87534 0.37534 0.50000 1.00000
  Hg2 Hg 0.50000 0.50000 0.00000 1.00000
  Hg3 Hg 0.12466 0.62466 0.50000 1.00000
  Hg4 Hg 0.75119 0.75119 0.00000 1.00000
  Hg5 Hg 0.24881 0.24881 0.00000 1.00000
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