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La3Ru5

Alexandria ALEX

Alex-ID: agm005489092 · Space group: Cmmm (#65)

Basic Information

Formula
La3Ru5
Alex-ID
agm005489092
Elements
2
Sites
8
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
156.34
ų
Cell a
5.9893
Å
Cell b
5.9893
Å
Cell c
4.4806
Å
α angle
90.00
°
β angle
90.00
°
γ angle
103.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3Ru5
La
3.00 · 37.5%
Ru
5.00 · 62.5%

Energy & Stability

Energy above hull
0.3644
eV/atom
Formation energy
0.1987
eV/atom
Corrected total energy
-59.5715
eV
Raw total energy
-59.5715
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.3011
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5_196_spg65

Decomposition

La5Ru3 LaRu2

Computed at

2023-03-19 03:47:21.316171

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: agm005489092).

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 agm005489092
data_agm005489092
_cell_length_a     5.98925
_cell_length_b     5.98925
_cell_length_c     4.48059
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.41861
_cell_volume       156.33616
_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
  La1 La 0.50000 0.50000 0.00000 1.00000
  La2 La 0.79028 0.20972 0.50000 1.00000
  La3 La 0.20972 0.79028 0.50000 1.00000
  Ru1 Ru 0.00000 0.00000 0.00000 1.00000
  Ru2 Ru 0.50000 0.00000 0.00000 1.00000
  Ru3 Ru 0.00000 0.50000 0.00000 1.00000
  Ru4 Ru 0.72170 0.72170 0.50000 1.00000
  Ru5 Ru 0.27830 0.27830 0.50000 1.00000
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