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In3Hg3Rh2

Alexandria ALEX

Alex-ID: agm009281146 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
In3Hg3Rh2
Alex-ID
agm009281146
Elements
3
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
340.13
ų
Cell a
5.5167
Å
Cell b
5.5167
Å
Cell c
16.4484
Å
α angle
90.00
°
β angle
90.00
°
γ angle
137.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In3Hg3Rh2
In
6.00 · 37.5%
Hg
6.00 · 37.5%
Rh
4.00 · 25.0%

Energy & Stability

Energy above hull
0.1957
eV/atom
Formation energy
-0.0298
eV/atom
Corrected total energy
-48.6664
eV
Raw total energy
-48.6664
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0326
eV
DOS at Fermi level
5.9863
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_10_spg63

Decomposition

In5Rh4 In3Rh Hg

Computed at

2024-07-13 06:23:13.668363

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: agm009281146).

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 agm009281146
data_agm009281146
_cell_length_a     5.51667
_cell_length_b     5.51667
_cell_length_c     16.44841
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  137.19775
_cell_volume       340.13301
_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 0.85376 0.14624 0.96769 1.00000
  In2 In 0.14624 0.85376 0.46769 1.00000
  In3 In 0.85376 0.14624 0.53231 1.00000
  In4 In 0.14624 0.85376 0.03231 1.00000
  In5 In 0.08281 0.91719 0.75000 1.00000
  In6 In 0.91719 0.08281 0.25000 1.00000
  Hg1 Hg 0.53952 0.46048 0.88712 1.00000
  Hg2 Hg 0.46048 0.53952 0.38712 1.00000
  Hg3 Hg 0.53952 0.46048 0.61288 1.00000
  Hg4 Hg 0.46048 0.53952 0.11288 1.00000
  Hg5 Hg 0.80861 0.19139 0.75000 1.00000
  Hg6 Hg 0.19139 0.80861 0.25000 1.00000
  Rh1 Rh 0.74613 0.25387 0.37543 1.00000
  Rh2 Rh 0.25387 0.74613 0.87543 1.00000
  Rh3 Rh 0.74613 0.25387 0.12457 1.00000
  Rh4 Rh 0.25387 0.74613 0.62457 1.00000
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