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Ba2Ru

Alexandria ALEX

Alex-ID: agm005448487 · Space group: C2/m (#12)

Basic Information

Formula
Ba2Ru
Alex-ID
agm005448487
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
240.83
ų
Cell a
7.5465
Å
Cell b
7.5465
Å
Cell c
9.7654
Å
α angle
51.34
°
β angle
51.34
°
γ angle
34.96
°

Composition

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

Energy & Stability

Energy above hull
0.3279
eV/atom
Formation energy
0.3279
eV/atom
Corrected total energy
-24.2752
eV
Raw total energy
-24.2752
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
5.9700
Total magnetisation
1.6373
μB

Additional Information

Prototype ID

AB2_83_spg12

Decomposition

Ru Ba

Computed at

2023-03-21 19:32:47.357940

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: agm005448487).

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 agm005448487
data_agm005448487
_cell_length_a     7.54654
_cell_length_b     7.54654
_cell_length_c     9.76543
_cell_angle_alpha  51.33805
_cell_angle_beta   51.33805
_cell_angle_gamma  34.96365
_cell_volume       240.82713
_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 0.42837 0.42837 0.87367 1.00000
  Ba2 Ba 0.19605 0.19605 0.39133 1.00000
  Ba3 Ba 0.80395 0.80395 0.60867 1.00000
  Ba4 Ba 0.57163 0.57163 0.12633 1.00000
  Ru1 Ru 0.90349 0.90349 0.15252 1.00000
  Ru2 Ru 0.09651 0.09651 0.84748 1.00000
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