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Ba2Ru

Alexandria ALEX

Alex-ID: agm005448477 · Space group: I4/mcm (#140)

Basic Information

Formula
Ba2Ru
Alex-ID
agm005448477
Elements
2
Sites
6
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
208.22
ų
Cell a
6.4813
Å
Cell b
6.4813
Å
Cell c
6.4813
Å
α angle
106.88
°
β angle
106.88
°
γ angle
114.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Ru
Ba
4.00 · 66.7%
Ru
2.00 · 33.3%

Energy & Stability

Energy above hull
0.5056
eV/atom
Formation energy
0.5056
eV/atom
Corrected total energy
-23.2088
eV
Raw total energy
-23.2088
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
11.5162
Total magnetisation
0.9001
μB

Additional Information

Prototype ID

AB2_36_spg12

Decomposition

Ru Ba

Computed at

2023-03-21 19:15:13.137483

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: agm005448477).

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 agm005448477
data_agm005448477
_cell_length_a     6.48126
_cell_length_b     6.48126
_cell_length_c     6.48126
_cell_angle_alpha  106.88374
_cell_angle_beta   106.88374
_cell_angle_gamma  114.78023
_cell_volume       208.22123
_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 0.18736 0.31264 0.50000 1.00000
  Ba2 Ba 0.81264 0.68736 0.50000 1.00000
  Ba3 Ba 0.68736 0.18736 0.87471 1.00000
  Ba4 Ba 0.31264 0.81264 0.12529 1.00000
  Ru1 Ru 0.75000 0.75000 0.00000 1.00000
  Ru2 Ru 0.25000 0.25000 0.00000 1.00000
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