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Ba6HgRh2

Alexandria ALEX

Alex-ID: agm005664570 · Space group: P-31m (#162)

Basic Information

Formula
Ba6HgRh2
Alex-ID
agm005664570
Elements
3
Sites
9
Space group
P-31m (#162)
Crystal system
trigonal
Volume
423.11
ų
Cell a
7.7445
Å
Cell b
7.9426
Å
Cell c
7.9426
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba6HgRh2
Ba
6.00 · 66.7%
Hg
1.00 · 11.1%
Rh
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0127
eV/atom
Formation energy
-0.2361
eV/atom
Corrected total energy
-28.7251
eV
Raw total energy
-28.7251
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.7753
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_4_spg162

Decomposition

Ba5HgRh2 Ba3Rh BaHg

Computed at

2023-07-12 22:25:31.919301

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: agm005664570).

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 agm005664570
data_agm005664570
_cell_length_a     7.74452
_cell_length_b     7.94261
_cell_length_c     7.94261
_cell_angle_alpha  120.00064
_cell_angle_beta   89.99991
_cell_angle_gamma  89.99992
_cell_volume       423.10598
_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 0.72408 0.64416 0.64416 1.00000
  Ba2 Ba 0.27591 0.64416 0.00000 1.00000
  Ba3 Ba 0.27591 0.00000 0.64416 1.00000
  Ba4 Ba 0.72409 0.35584 1.00000 1.00000
  Ba5 Ba 0.27592 0.35584 0.35584 1.00000
  Ba6 Ba 0.72409 1.00000 0.35584 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.50000 0.66667 0.33333 1.00000
  Rh2 Rh 0.50000 0.33333 0.66667 1.00000
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