Navigation

HEAS Data Platform · Materials Science Database

Ba7Ru

Alexandria ALEX

Alex-ID: agm005498235 · Space group: Fm-3m (#225)

Basic Information

Formula
Ba7Ru
Alex-ID
agm005498235
Elements
2
Sites
8
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
401.43
ų
Cell a
8.2802
Å
Cell b
8.2802
Å
Cell c
8.2802
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba7Ru
Ba
7.00 · 87.5%
Ru
1.00 · 12.5%

Energy & Stability

Energy above hull
0.4633
eV/atom
Formation energy
0.4633
eV/atom
Corrected total energy
-19.0285
eV
Raw total energy
-19.0285
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.5405
Total magnetisation
0.8191
μB

Additional Information

Prototype ID

AB7_0_spg225

Decomposition

Ru Ba

Computed at

2023-03-19 03:39:59.060153

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: agm005498235).

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 agm005498235
data_agm005498235
_cell_length_a     8.28023
_cell_length_b     8.28023
_cell_length_c     8.28023
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       401.43277
_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 0.50000 0.50000 0.00000 1.00000
  Ba2 Ba 0.50000 0.00000 0.50000 1.00000
  Ba3 Ba 0.50000 0.00000 0.00000 1.00000
  Ba4 Ba 0.00000 0.00000 0.50000 1.00000
  Ba5 Ba 0.00000 0.50000 0.00000 1.00000
  Ba6 Ba 0.00000 0.50000 0.50000 1.00000
  Ba7 Ba 0.50000 0.50000 0.50000 1.00000
  Ru1 Ru 0.00000 0.00000 0.00000 1.00000
Get direct link