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Sr3Hg3Rh

Alexandria ALEX

Alex-ID: agm005946554 · Space group: C2/m (#12)

Basic Information

Formula
Sr3Hg3Rh
Alex-ID
agm005946554
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
422.15
ų
Cell a
4.3719
Å
Cell b
6.2944
Å
Cell c
16.5532
Å
α angle
83.23
°
β angle
82.41
°
γ angle
69.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3Hg3Rh
Sr
6.00 · 42.9%
Hg
6.00 · 42.9%
Rh
2.00 · 14.3%

Energy & Stability

Energy above hull
0.0223
eV/atom
Formation energy
-0.4161
eV/atom
Corrected total energy
-32.8304
eV
Raw total energy
-32.8304
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0489
eV
DOS at Fermi level
8.4365
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_609_spg12

Decomposition

SrHg SrHg2 SrRh2

Computed at

2023-08-06 19:34:05.147334

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: agm005946554).

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 agm005946554
data_agm005946554
_cell_length_a     4.37193
_cell_length_b     6.29439
_cell_length_c     16.55324
_cell_angle_alpha  83.22643
_cell_angle_beta   82.41155
_cell_angle_gamma  69.67848
_cell_volume       422.15391
_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 0.52662 0.33919 0.60757 1.00000
  Sr2 Sr 0.47338 0.66081 0.39243 1.00000
  Sr3 Sr 0.25331 0.24411 0.24928 1.00000
  Sr4 Sr 0.74669 0.75589 0.75072 1.00000
  Sr5 Sr 0.39744 0.28623 0.91889 1.00000
  Sr6 Sr 0.60256 0.71377 0.08111 1.00000
  Hg1 Hg 0.83611 0.78965 0.53813 1.00000
  Hg2 Hg 0.16389 0.21035 0.46187 1.00000
  Hg3 Hg 0.11679 0.84522 0.92120 1.00000
  Hg4 Hg 0.88321 0.15478 0.07880 1.00000
  Hg5 Hg 0.97293 0.81716 0.23697 1.00000
  Hg6 Hg 0.02707 0.18284 0.76303 1.00000
  Rh1 Rh 0.78548 0.05419 0.37486 1.00000
  Rh2 Rh 0.21452 0.94581 0.62514 1.00000
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