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Sr3(Hg2Rh)2

Alexandria ALEX

Alex-ID: agm005674311 · Space group: C2/m (#12)

Basic Information

Formula
Sr3(Hg2Rh)2
Alex-ID
agm005674311
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
242.90
ų
Cell a
4.4648
Å
Cell b
6.4846
Å
Cell c
9.4388
Å
α angle
73.34
°
β angle
76.32
°
γ angle
69.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3(Hg2Rh)2
Sr
3.00 · 33.3%
Hg
4.00 · 44.4%
Rh
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0473
eV/atom
Formation energy
-0.3404
eV/atom
Corrected total energy
-24.2790
eV
Raw total energy
-24.2790
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1377
eV
DOS at Fermi level
3.2932
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_272_spg12

Decomposition

SrHg2 SrRh2

Computed at

2023-06-29 00:25:33.944311

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: agm005674311).

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 agm005674311
data_agm005674311
_cell_length_a     4.46480
_cell_length_b     6.48461
_cell_length_c     9.43882
_cell_angle_alpha  73.34421
_cell_angle_beta   76.31920
_cell_angle_gamma  69.86330
_cell_volume       242.90467
_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
  Sr1 Sr 0.31200 0.75323 0.62278 1.00000
  Sr2 Sr 0.00000 0.00000 0.00000 1.00000
  Sr3 Sr 0.68800 0.24677 0.37722 1.00000
  Hg1 Hg 0.26850 0.37317 0.08983 1.00000
  Hg2 Hg 0.73150 0.62683 0.91017 1.00000
  Hg3 Hg 0.01882 0.31349 0.64887 1.00000
  Hg4 Hg 0.98118 0.68651 0.35113 1.00000
  Rh1 Rh 0.39484 0.94740 0.26291 1.00000
  Rh2 Rh 0.60516 0.05260 0.73709 1.00000
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