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BaHg5Ru3

Alexandria ALEX

Alex-ID: agm072188342 · Space group: P6/mmm (#191)

Basic Information

Formula
BaHg5Ru3
Alex-ID
agm072188342
Elements
3
Sites
9
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
202.47
ų
Cell a
5.5728
Å
Cell b
5.5728
Å
Cell c
7.5282
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaHg5Ru3
Ba
1.00 · 11.1%
Hg
5.00 · 55.6%
Ru
3.00 · 33.3%

Energy & Stability

Energy above hull
0.3338
eV/atom
Formation energy
0.1527
eV/atom
Corrected total energy
-30.1808
eV
Raw total energy
-30.1808
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.0550
Total magnetisation
2.2134
μB

Additional Information

Prototype ID

AB3C5_1256_spg191

Decomposition

BaHg4 Hg Ru

Computed at

2025-02-17 18:21:52

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: agm072188342).

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 agm072188342
data_agm072188342
_cell_length_a     5.57280
_cell_length_b     5.57280
_cell_length_c     7.52822
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       202.47417
_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 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.00000 0.00000 0.50000 1.00000
  Hg2 Hg 0.66667 0.33333 0.80950 1.00000
  Hg3 Hg 0.33333 0.66667 0.19050 1.00000
  Hg4 Hg 0.33333 0.66667 0.80950 1.00000
  Hg5 Hg 0.66667 0.33333 0.19050 1.00000
  Ru1 Ru 0.50000 0.50000 0.50000 1.00000
  Ru2 Ru 0.50000 0.00000 0.50000 1.00000
  Ru3 Ru 0.00000 0.50000 0.50000 1.00000
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