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BaLa3Ru

Alexandria ALEX

Alex-ID: agm003136387 · Space group: Amm2 (#38)

Basic Information

Formula
BaLa3Ru
Alex-ID
agm003136387
Elements
3
Sites
10
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
385.46
ų
Cell a
8.5497
Å
Cell b
6.7704
Å
Cell c
8.0128
Å
α angle
80.95
°
β angle
57.76
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaLa3Ru
Ru
2.00 · 20.0%
Ba
2.00 · 20.0%
La
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0879
eV/atom
Formation energy
-0.1128
eV/atom
Corrected total energy
-53.0894
eV
Raw total energy
-53.0894
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0056
eV
DOS at Fermi level
11.2103
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_3801_spg38

Decomposition

La4Ru La7Ru3 Ba

Computed at

2016-03-11 10:07:51

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: agm003136387).

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 agm003136387
data_agm003136387
_cell_length_a     8.54968
_cell_length_b     6.77036
_cell_length_c     8.01284
_cell_angle_alpha  80.95004
_cell_angle_beta   57.75831
_cell_angle_gamma  89.99964
_cell_volume       385.45723
_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 0.26156 0.71390 0.29025 1.00000
  Ru2 Ru 0.76156 0.71390 0.29025 1.00000
  Ba1 Ba 0.41674 0.40478 0.97987 1.00000
  Ba2 Ba 0.91674 0.40478 0.97987 1.00000
  La1 La 0.13456 0.96899 0.54441 1.00000
  La2 La 0.63456 0.96899 0.54442 1.00000
  La3 La 0.12631 0.91001 0.06080 1.00000
  La4 La 0.62631 0.91001 0.06081 1.00000
  La5 La 0.41391 0.48433 0.48560 1.00000
  La6 La 0.91390 0.48433 0.48560 1.00000
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