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La3Ru2

Alexandria ALEX

Alex-ID: agm005508069 · Space group: Fdd2 (#43)

Basic Information

Formula
La3Ru2
Alex-ID
agm005508069
Elements
2
Sites
10
Space group
Fdd2 (#43)
Crystal system
orthorhombic
Volume
259.69
ų
Cell a
9.0249
Å
Cell b
7.7265
Å
Cell c
6.5557
Å
α angle
77.91
°
β angle
56.84
°
γ angle
45.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3Ru2
La
6.00 · 60.0%
Ru
4.00 · 40.0%

Energy & Stability

Energy above hull
0.2681
eV/atom
Formation energy
0.0105
eV/atom
Corrected total energy
-66.5626
eV
Raw total energy
-66.5626
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0025
eV
DOS at Fermi level
8.2631
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_572_spg43

Decomposition

La5Ru3 LaRu2

Computed at

2023-03-20 13:02:22.956981

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: agm005508069).

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 agm005508069
data_agm005508069
_cell_length_a     9.02492
_cell_length_b     7.72646
_cell_length_c     6.55570
_cell_angle_alpha  77.90533
_cell_angle_beta   56.83733
_cell_angle_gamma  45.25734
_cell_volume       259.69112
_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 0.39498 0.34845 0.53688 1.00000
  La2 La 0.71968 0.53688 0.34845 1.00000
  La3 La 0.90155 0.85502 0.53032 1.00000
  La4 La 0.71312 0.53032 0.85502 1.00000
  La5 La 0.10078 0.89922 0.89922 1.00000
  La6 La 0.35078 0.14922 0.14922 1.00000
  Ru1 Ru 0.53781 0.36245 0.85299 1.00000
  Ru2 Ru 0.24675 0.85299 0.36245 1.00000
  Ru3 Ru 0.88755 0.71219 0.00325 1.00000
  Ru4 Ru 0.39701 0.00325 0.71219 1.00000
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