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In5HgRh6

Alexandria ALEX

Alex-ID: agm006138286 · Space group: Cmmm (#65)

Basic Information

Formula
In5HgRh6
Alex-ID
agm006138286
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
203.85
ų
Cell a
4.5718
Å
Cell b
6.5052
Å
Cell c
7.2255
Å
α angle
90.00
°
β angle
71.56
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In5HgRh6
Rh
6.00 · 50.0%
Hg
1.00 · 8.3%
In
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0111
eV/atom
Formation energy
-0.3291
eV/atom
Corrected total energy
-62.2674
eV
Raw total energy
-62.2674
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.0705
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_47_spg65

Decomposition

Rh Hg InRh

Computed at

2023-09-04 09:07:01.725493

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: agm006138286).

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 agm006138286
data_agm006138286
_cell_length_a     4.57179
_cell_length_b     6.50515
_cell_length_c     7.22554
_cell_angle_alpha  89.99999
_cell_angle_beta   71.55688
_cell_angle_gamma  89.99998
_cell_volume       203.85201
_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
  Rh1 Rh 0.83043 0.74849 0.33913 1.00000
  Rh2 Rh 0.83043 0.25151 0.33913 1.00000
  Rh3 Rh 0.50000 0.25768 0.00000 1.00000
  Rh4 Rh 0.50000 0.74232 1.00000 1.00000
  Rh5 Rh 0.16957 0.74849 0.66087 1.00000
  Rh6 Rh 0.16957 0.25151 0.66087 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
  In1 In 0.66668 0.50000 0.66664 1.00000
  In2 In 0.33574 0.00000 0.32853 1.00000
  In3 In 0.00000 0.50000 0.00000 1.00000
  In4 In 0.66426 1.00000 0.67147 1.00000
  In5 In 0.33332 0.50000 0.33336 1.00000
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