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BaH6Ru3Pb

Alexandria ALEX

Alex-ID: agm006833151 · Space group: R3m (#160)

Basic Information

Formula
BaH6Ru3Pb
Alex-ID
agm006833151
Elements
4
Sites
11
Space group
R3m (#160)
Crystal system
trigonal
Volume
129.05
ų
Cell a
5.0903
Å
Cell b
5.0903
Å
Cell c
5.0903
Å
α angle
96.60
°
β angle
96.60
°
γ angle
96.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaH6Ru3Pb
Ba
1.00 · 9.1%
H
6.00 · 54.5%
Ru
3.00 · 27.3%
Pb
1.00 · 9.1%

Energy & Stability

Energy above hull
0.3200
eV/atom
Formation energy
0.0458
eV/atom
Corrected total energy
-52.3928
eV
Raw total energy
-52.3927
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.0175
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

ABC3D6_128_spg146

Decomposition

H6Pb Ba2H6Ru Pb Ru

Computed at

2024-01-28 04:37:05.503477

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: agm006833151).

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 agm006833151
data_agm006833151
_cell_length_a     5.09033
_cell_length_b     5.09033
_cell_length_c     5.09033
_cell_angle_alpha  96.60499
_cell_angle_beta   96.60499
_cell_angle_gamma  96.60499
_cell_volume       129.04863
_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 0.55819 0.55819 0.55819 1.00000
  H1 H 0.06862 0.39248 0.71675 1.00000
  H2 H 0.39248 0.71675 0.06862 1.00000
  H3 H 0.39248 0.06862 0.71675 1.00000
  H4 H 0.06862 0.71675 0.39248 1.00000
  H5 H 0.71675 0.39248 0.06862 1.00000
  H6 H 0.71675 0.06862 0.39248 1.00000
  Ru1 Ru 0.09592 0.50194 0.09592 1.00000
  Ru2 Ru 0.09592 0.09592 0.50194 1.00000
  Ru3 Ru 0.50194 0.09592 0.09592 1.00000
  Pb1 Pb 0.96298 0.96298 0.96298 1.00000
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