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La8Ru2Au

Alexandria ALEX

Alex-ID: agm006014085 · Space group: Cm (#8)

Basic Information

Formula
La8Ru2Au
Alex-ID
agm006014085
Elements
3
Sites
11
Space group
Cm (#8)
Crystal system
monoclinic
Volume
346.32
ų
Cell a
6.5094
Å
Cell b
7.9286
Å
Cell c
7.9286
Å
α angle
116.42
°
β angle
99.92
°
γ angle
99.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La8Ru2Au
La
8.00 · 72.7%
Ru
2.00 · 18.2%
Au
1.00 · 9.1%

Energy & Stability

Energy above hull
0.1189
eV/atom
Formation energy
-0.2307
eV/atom
Corrected total energy
-63.7863
eV
Raw total energy
-63.7863
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.6329
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_1555_spg8

Decomposition

La4Ru La5RuAu2 La7Ru3

Computed at

2023-09-29 21:56:11

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: agm006014085).

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 agm006014085
data_agm006014085
_cell_length_a     6.50938
_cell_length_b     7.92856
_cell_length_c     7.92856
_cell_angle_alpha  116.41725
_cell_angle_beta   99.91842
_cell_angle_gamma  99.91843
_cell_volume       346.32416
_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 0.58544 0.35817 0.08944 1.00000
  La2 La 0.58544 0.08944 0.35817 1.00000
  La3 La 0.18196 0.37111 0.37111 1.00000
  La4 La 0.98495 0.21211 0.77932 1.00000
  La5 La 0.98495 0.77932 0.21211 1.00000
  La6 La 0.78585 0.64078 0.64078 1.00000
  La7 La 0.37922 0.91714 0.64716 1.00000
  La8 La 0.37922 0.64716 0.91714 1.00000
  Ru1 Ru 0.48478 0.70368 0.31352 1.00000
  Ru2 Ru 0.48478 0.31352 0.70368 1.00000
  Au1 Au 0.16305 0.00150 0.00150 1.00000
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