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BaLa3Ru

Alexandria ALEX

Alex-ID: agm003136397 · Space group: P2_1/m (#11)

Basic Information

Formula
BaLa3Ru
Alex-ID
agm003136397
Elements
3
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
369.93
ų
Cell a
7.3307
Å
Cell b
7.3882
Å
Cell c
9.8921
Å
α angle
90.00
°
β angle
136.33
°
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
0.1297
eV/atom
Formation energy
-0.0710
eV/atom
Corrected total energy
-52.6714
eV
Raw total energy
-52.6714
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.7785
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_1179_spg11

Decomposition

La4Ru La7Ru3 Ba

Computed at

2016-05-31 10:21:05

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: agm003136397).

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 agm003136397
data_agm003136397
_cell_length_a     7.33074
_cell_length_b     7.38819
_cell_length_c     9.89209
_cell_angle_alpha  90.00000
_cell_angle_beta   136.33267
_cell_angle_gamma  90.00000
_cell_volume       369.92942
_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 0.07504 0.25000 0.15461 1.00000
  Ru2 Ru 0.92496 0.75000 0.84539 1.00000
  Ba1 Ba 0.72526 0.25000 0.60122 1.00000
  Ba2 Ba 0.27474 0.75000 0.39878 1.00000
  La1 La 0.67374 0.49669 0.91775 1.00000
  La2 La 0.32626 0.50331 0.08225 1.00000
  La3 La 0.67374 0.00331 0.91775 1.00000
  La4 La 0.32626 0.99669 0.08225 1.00000
  La5 La 0.00442 0.25000 0.38426 1.00000
  La6 La 0.99558 0.75000 0.61574 1.00000
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