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BaLiRu2

Alexandria ALEX

Alex-ID: agm002845129 · Space group: I-42d (#122)

Basic Information

Formula
BaLiRu2
Alex-ID
agm002845129
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
181.56
ų
Cell a
4.3730
Å
Cell b
4.3730
Å
Cell c
9.9851
Å
α angle
77.35
°
β angle
77.35
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaLiRu2
Ru
4.00 · 50.0%
Ba
2.00 · 25.0%
Li
2.00 · 25.0%

Energy & Stability

Energy above hull
0.6795
eV/atom
Formation energy
0.6795
eV/atom
Corrected total energy
-39.3406
eV
Raw total energy
-39.3406
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.7862
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_234_spg122

Decomposition

Ba Li Ru

Computed at

2016-12-19 09:19:59

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: agm002845129).

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 agm002845129
data_agm002845129
_cell_length_a     4.37301
_cell_length_b     4.37301
_cell_length_c     9.98515
_cell_angle_alpha  77.35111
_cell_angle_beta   77.35111
_cell_angle_gamma  90.00000
_cell_volume       181.56178
_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 0.25831 0.12500 0.25000 1.00000
  Ru2 Ru 0.49169 0.62500 0.25000 1.00000
  Ru3 Ru 0.37500 0.74169 0.75000 1.00000
  Ru4 Ru 0.87500 0.50831 0.75000 1.00000
  Ba1 Ba 0.00000 0.00000 0.00000 1.00000
  Ba2 Ba 0.75000 0.25000 0.50000 1.00000
  Li1 Li 0.50000 0.50000 0.00000 1.00000
  Li2 Li 0.25000 0.75000 0.50000 1.00000
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