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BaHg2Ru

Alexandria ALEX

Alex-ID: agm002881174 · Space group: I-42d (#122)

Basic Information

Formula
BaHg2Ru
Alex-ID
agm002881174
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
258.16
ų
Cell a
5.2795
Å
Cell b
5.2795
Å
Cell c
9.9862
Å
α angle
74.67
°
β angle
74.67
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaHg2Ru
Ru
2.00 · 25.0%
Hg
4.00 · 50.0%
Ba
2.00 · 25.0%

Energy & Stability

Energy above hull
0.6864
eV/atom
Formation energy
0.3385
eV/atom
Corrected total energy
-21.1326
eV
Raw total energy
-21.1326
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
5.2584
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC2_139_spg141

Decomposition

BaHg2 Ru

Computed at

2017-02-20 14:18:01

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: agm002881174).

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 agm002881174
data_agm002881174
_cell_length_a     5.27945
_cell_length_b     5.27945
_cell_length_c     9.98624
_cell_angle_alpha  74.67249
_cell_angle_beta   74.67249
_cell_angle_gamma  90.00000
_cell_volume       258.16226
_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
  Ru1 Ru 0.50000 0.50000 0.00000 1.00000
  Ru2 Ru 0.25000 0.75000 0.50000 1.00000
  Hg1 Hg 0.47018 0.12500 0.25000 1.00000
  Hg2 Hg 0.27982 0.62500 0.25000 1.00000
  Hg3 Hg 0.37500 0.52982 0.75000 1.00000
  Hg4 Hg 0.87500 0.72018 0.75000 1.00000
  Ba1 Ba 0.00000 0.00000 0.00000 1.00000
  Ba2 Ba 0.75000 0.25000 0.50000 1.00000
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