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Hg2Rh2S

Alexandria ALEX

Alex-ID: agm003012292 · Space group: P4/mbm (#127)

Basic Information

Formula
Hg2Rh2S
Alex-ID
agm003012292
Elements
3
Sites
10
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
190.67
ų
Cell a
8.1965
Å
Cell b
8.1965
Å
Cell c
2.8380
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hg2Rh2S
S
2.00 · 20.0%
Rh
4.00 · 40.0%
Hg
4.00 · 40.0%

Energy & Stability

Energy above hull
0.7611
eV/atom
Formation energy
0.4461
eV/atom
Corrected total energy
-34.6437
eV
Raw total energy
-33.3168
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.0201
Total magnetisation
1.6869
μB

Additional Information

Prototype ID

AB2C2_10_spg127

Decomposition

Rh17S15 Hg Rh

Computed at

2016-12-05 12:38:16

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: agm003012292).

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 agm003012292
data_agm003012292
_cell_length_a     8.19654
_cell_length_b     8.19654
_cell_length_c     2.83801
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       190.66725
_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
  S1 S 0.00000 0.00000 0.00000 1.00000
  S2 S 0.50000 0.50000 0.00000 1.00000
  Rh1 Rh 0.11774 0.61774 0.50000 1.00000
  Rh2 Rh 0.61774 0.88226 0.50000 1.00000
  Rh3 Rh 0.88226 0.38226 0.50000 1.00000
  Rh4 Rh 0.38226 0.11774 0.50000 1.00000
  Hg1 Hg 0.32335 0.82335 0.00000 1.00000
  Hg2 Hg 0.82335 0.67665 0.00000 1.00000
  Hg3 Hg 0.67665 0.17665 0.00000 1.00000
  Hg4 Hg 0.17665 0.32335 0.00000 1.00000
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