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Ba6Ru7

Alexandria ALEX

Alex-ID: agm005515744 · Space group: R-3m (#166)

Basic Information

Formula
Ba6Ru7
Alex-ID
agm005515744
Elements
2
Sites
13
Space group
R-3m (#166)
Crystal system
trigonal
Volume
361.48
ų
Cell a
14.6607
Å
Cell b
14.6607
Å
Cell c
14.6607
Å
α angle
21.22
°
β angle
21.22
°
γ angle
21.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba6Ru7
Ru
7.00 · 53.8%
Ba
6.00 · 46.2%

Energy & Stability

Energy above hull
0.5446
eV/atom
Formation energy
0.5446
eV/atom
Corrected total energy
-69.3881
eV
Raw total energy
-69.3880
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
18.4840
Total magnetisation
0.0018
μB

Additional Information

Prototype ID

A6B7_16_spg166

Decomposition

Ru Ba

Computed at

2023-06-03 11:50:49

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: agm005515744).

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 agm005515744
data_agm005515744
_cell_length_a     14.66075
_cell_length_b     14.66075
_cell_length_c     14.66075
_cell_angle_alpha  21.21629
_cell_angle_beta   21.21629
_cell_angle_gamma  21.21629
_cell_volume       361.47962
_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 0.89368 0.38892 0.38892 1.00000
  Ru2 Ru 0.38892 0.38892 0.89368 1.00000
  Ru3 Ru 0.38892 0.89368 0.38892 1.00000
  Ru4 Ru 0.10632 0.61108 0.61108 1.00000
  Ru5 Ru 0.61108 0.10632 0.61108 1.00000
  Ru6 Ru 0.61108 0.61108 0.10632 1.00000
  Ru7 Ru 0.50000 0.50000 0.50000 1.00000
  Ba1 Ba 0.93178 0.93178 0.93178 1.00000
  Ba2 Ba 0.06822 0.06822 0.06822 1.00000
  Ba3 Ba 0.84731 0.84731 0.84731 1.00000
  Ba4 Ba 0.15269 0.15269 0.15269 1.00000
  Ba5 Ba 0.63037 0.63037 0.63037 1.00000
  Ba6 Ba 0.36963 0.36963 0.36963 1.00000
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