Navigation

HEAS Data Platform · Materials Science Database

La6Ru2Au

Alexandria ALEX

Alex-ID: agm003498144 · Space group: C2/m (#12)

Basic Information

Formula
La6Ru2Au
Alex-ID
agm003498144
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
253.36
ų
Cell a
5.2811
Å
Cell b
5.8804
Å
Cell c
9.2912
Å
α angle
99.51
°
β angle
90.00
°
γ angle
116.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La6Ru2Au
La
6.00 · 66.7%
Ru
2.00 · 22.2%
Au
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0638
eV/atom
Formation energy
-0.3493
eV/atom
Corrected total energy
-54.5375
eV
Raw total energy
-54.5375
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.6296
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_761_spg12

Decomposition

La5RuAu2 La7Ru3

Computed at

2022-03-10 16:43:50.812302

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: agm003498144).

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 agm003498144
data_agm003498144
_cell_length_a     5.28112
_cell_length_b     5.88040
_cell_length_c     9.29118
_cell_angle_alpha  99.51445
_cell_angle_beta   90.00000
_cell_angle_gamma  116.68239
_cell_volume       253.36157
_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 0.06527 0.13054 0.83900 1.00000
  La2 La 0.61971 0.23943 0.16133 1.00000
  La3 La 0.38029 0.76057 0.83867 1.00000
  La4 La 0.68599 0.37198 0.60609 1.00000
  La5 La 0.31401 0.62802 0.39391 1.00000
  La6 La 0.93473 0.86946 0.16100 1.00000
  Ru1 Ru 0.72612 0.45224 0.87770 1.00000
  Ru2 Ru 0.27388 0.54776 0.12230 1.00000
  Au1 Au 0.00000 0.00000 0.50000 1.00000
Get direct link