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Ba2Ru3

Alexandria ALEX

Alex-ID: agm005508282 · Space group: Fdd2 (#43)

Basic Information

Formula
Ba2Ru3
Alex-ID
agm005508282
Elements
2
Sites
10
Space group
Fdd2 (#43)
Crystal system
orthorhombic
Volume
256.56
ų
Cell a
9.2203
Å
Cell b
8.2551
Å
Cell c
6.1443
Å
α angle
78.12
°
β angle
61.18
°
γ angle
40.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Ru3
Ba
4.00 · 40.0%
Ru
6.00 · 60.0%

Energy & Stability

Energy above hull
0.4155
eV/atom
Formation energy
0.4155
eV/atom
Corrected total energy
-59.1914
eV
Raw total energy
-59.1914
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0198
eV
DOS at Fermi level
11.9897
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A2B3_913_spg43

Decomposition

Ru Ba

Computed at

2023-03-20 12:44:37.988493

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: agm005508282).

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 agm005508282
data_agm005508282
_cell_length_a     9.22033
_cell_length_b     8.25511
_cell_length_c     6.14427
_cell_angle_alpha  78.11940
_cell_angle_beta   61.17985
_cell_angle_gamma  40.70075
_cell_volume       256.56144
_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 0.28318 0.81285 0.38904 1.00000
  Ba2 Ba 0.51493 0.38904 0.81285 1.00000
  Ba3 Ba 0.43715 0.96682 0.73507 1.00000
  Ba4 Ba 0.86096 0.73507 0.96682 1.00000
  Ru1 Ru 0.89999 0.35908 0.29322 1.00000
  Ru2 Ru 0.44772 0.29322 0.35908 1.00000
  Ru3 Ru 0.89092 0.35001 0.80228 1.00000
  Ru4 Ru 0.95678 0.80228 0.35001 1.00000
  Ru5 Ru 0.85418 0.14582 0.14582 1.00000
  Ru6 Ru 0.10418 0.39582 0.39582 1.00000
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