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Hg(Sb2Rh)2

Alexandria ALEX

Alex-ID: agm096503159 · Space group: P2/m (#10)

Basic Information

Formula
Hg(Sb2Rh)2
Alex-ID
agm096503159
Elements
3
Sites
7
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
176.89
ų
Cell a
5.6056
Å
Cell b
4.2694
Å
Cell c
7.3931
Å
α angle
90.00
°
β angle
88.69
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hg(Sb2Rh)2
Hg
1.00 · 14.3%
Sb
4.00 · 57.1%
Rh
2.00 · 28.6%

Energy & Stability

Energy above hull
0.2429
eV/atom
Formation energy
-0.1597
eV/atom
Corrected total energy
-32.6712
eV
Raw total energy
-32.6712
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0422
eV
DOS at Fermi level
4.8073
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_111_spg111

Decomposition

Sb2Rh Hg

Computed at

2025-04-11 12:02:55

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: agm096503159).

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 agm096503159
data_agm096503159
_cell_length_a     5.60560
_cell_length_b     4.26935
_cell_length_c     7.39308
_cell_angle_alpha  90.00000
_cell_angle_beta   88.68950
_cell_angle_gamma  90.00000
_cell_volume       176.88695
_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 0.00000 0.00000 1.00000
  Sb1 Sb 0.82229 0.50000 0.82645 1.00000
  Sb2 Sb 0.77840 0.00000 0.35669 1.00000
  Sb3 Sb 0.22160 0.00000 0.64331 1.00000
  Sb4 Sb 0.17771 0.50000 0.17355 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
  Rh2 Rh 0.00000 0.50000 0.50000 1.00000
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