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Hg2Rh3

Alexandria ALEX

Alex-ID: agm005506835 · Space group: Fdd2 (#43)

Basic Information

Formula
Hg2Rh3
Alex-ID
agm005506835
Elements
2
Sites
10
Space group
Fdd2 (#43)
Crystal system
orthorhombic
Volume
169.45
ų
Cell a
8.4316
Å
Cell b
7.3640
Å
Cell c
5.4546
Å
α angle
80.77
°
β angle
59.55
°
γ angle
39.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hg2Rh3
Hg
4.00 · 40.0%
Rh
6.00 · 60.0%

Energy & Stability

Energy above hull
0.3150
eV/atom
Formation energy
0.3150
eV/atom
Corrected total energy
-42.4023
eV
Raw total energy
-42.4023
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0188
eV
DOS at Fermi level
14.2830
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_588_spg43

Decomposition

Rh Hg

Computed at

2023-03-20 13:24:47.219195

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: agm005506835).

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 agm005506835
data_agm005506835
_cell_length_a     8.43159
_cell_length_b     7.36400
_cell_length_c     5.45463
_cell_angle_alpha  80.76708
_cell_angle_beta   59.54940
_cell_angle_gamma  39.68352
_cell_volume       169.44552
_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
  Hg1 Hg 0.20027 0.90112 0.35414 1.00000
  Hg2 Hg 0.54447 0.35414 0.90112 1.00000
  Hg3 Hg 0.34888 0.04973 0.70553 1.00000
  Hg4 Hg 0.89586 0.70553 0.04973 1.00000
  Rh1 Rh 0.73202 0.46174 0.33903 1.00000
  Rh2 Rh 0.46722 0.33903 0.46174 1.00000
  Rh3 Rh 0.78826 0.51798 0.78278 1.00000
  Rh4 Rh 0.91097 0.78278 0.51798 1.00000
  Rh5 Rh 0.05602 0.94398 0.94398 1.00000
  Rh6 Rh 0.30602 0.19398 0.19398 1.00000
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