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HgRh5

Alexandria ALEX

Alex-ID: agm005481272 · Space group: Cmmm (#65)

Basic Information

Formula
HgRh5
Alex-ID
agm005481272
Elements
2
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
91.39
ų
Cell a
6.2590
Å
Cell b
6.2590
Å
Cell c
3.9160
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HgRh5
Hg
1.00 · 16.7%
Rh
5.00 · 83.3%

Energy & Stability

Energy above hull
0.1695
eV/atom
Formation energy
0.1695
eV/atom
Corrected total energy
-36.1009
eV
Raw total energy
-36.1009
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
11.0092
Total magnetisation
-0.0090
μB

Additional Information

Prototype ID

AB5_8_spg65

Decomposition

Rh Hg

Computed at

2023-03-21 18:45:11.101695

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: agm005481272).

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 agm005481272
data_agm005481272
_cell_length_a     6.25902
_cell_length_b     6.25902
_cell_length_c     3.91604
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.43529
_cell_volume       91.39228
_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 0.50000 0.50000 0.00000 1.00000
  Rh1 Rh 0.32747 0.67253 0.50000 1.00000
  Rh2 Rh 0.17359 0.82641 0.00000 1.00000
  Rh3 Rh 0.00000 0.00000 0.50000 1.00000
  Rh4 Rh 0.82641 0.17359 0.00000 1.00000
  Rh5 Rh 0.67253 0.32747 0.50000 1.00000
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