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Ba3(Hg2Rh)2

Alexandria ALEX

Alex-ID: agm005674334 · Space group: C2/m (#12)

Basic Information

Formula
Ba3(Hg2Rh)2
Alex-ID
agm005674334
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
273.11
ų
Cell a
4.6246
Å
Cell b
6.7228
Å
Cell c
10.0695
Å
α angle
69.43
°
β angle
76.72
°
γ angle
69.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3(Hg2Rh)2
Ba
3.00 · 33.3%
Hg
4.00 · 44.4%
Rh
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0471
eV/atom
Formation energy
-0.3269
eV/atom
Corrected total energy
-24.8574
eV
Raw total energy
-24.8574
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0139
eV
DOS at Fermi level
3.5017
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_272_spg12

Decomposition

BaHg BaHg2 Rh

Computed at

2023-06-28 01:27:24.169560

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: agm005674334).

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 agm005674334
data_agm005674334
_cell_length_a     4.62455
_cell_length_b     6.72285
_cell_length_c     10.06949
_cell_angle_alpha  69.43164
_cell_angle_beta   76.72458
_cell_angle_gamma  69.88271
_cell_volume       273.10781
_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
  Ba1 Ba 0.31720 0.73257 0.63302 1.00000
  Ba2 Ba 0.00000 0.00000 0.00000 1.00000
  Ba3 Ba 0.68280 0.26743 0.36698 1.00000
  Hg1 Hg 0.27298 0.37076 0.08328 1.00000
  Hg2 Hg 0.72702 0.62924 0.91672 1.00000
  Hg3 Hg 0.03198 0.29411 0.64194 1.00000
  Hg4 Hg 0.96802 0.70589 0.35806 1.00000
  Rh1 Rh 0.38799 0.95369 0.27034 1.00000
  Rh2 Rh 0.61201 0.04631 0.72966 1.00000
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