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La8CoRuAu2

Alexandria ALEX

Alex-ID: agm004909342 · Space group: P2/m (#10)

Basic Information

Formula
La8CoRuAu2
Alex-ID
agm004909342
Elements
4
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
404.27
ų
Cell a
6.6669
Å
Cell b
7.2276
Å
Cell c
8.4134
Å
α angle
90.14
°
β angle
89.93
°
γ angle
94.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La8CoRuAu2
La
8.00 · 66.7%
Co
1.00 · 8.3%
Ru
1.00 · 8.3%
Au
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1091
eV/atom
Formation energy
-0.3074
eV/atom
Corrected total energy
-66.0628
eV
Raw total energy
-66.0628
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.4794
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_299_spg10

Decomposition

La5Co2 La4Co La5RuAu2

Computed at

2022-12-21 03:20:34.035025

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: agm004909342).

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 agm004909342
data_agm004909342
_cell_length_a     6.66686
_cell_length_b     7.22757
_cell_length_c     8.41337
_cell_angle_alpha  90.13929
_cell_angle_beta   89.93219
_cell_angle_gamma  94.26894
_cell_volume       404.27367
_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 0.14067 0.77411 0.25042 1.00000
  La2 La 0.65732 0.79542 0.00009 1.00000
  La3 La 0.85935 0.22513 0.25094 1.00000
  La4 La 0.85933 0.22589 0.74958 1.00000
  La5 La 0.34268 0.20458 0.99991 1.00000
  La6 La 0.14065 0.77487 0.74906 1.00000
  La7 La 0.63667 0.77576 0.50058 1.00000
  La8 La 0.36333 0.22424 0.49942 1.00000
  Co1 Co 0.00000 0.00000 0.00000 1.00000
  Ru1 Ru 0.00000 0.00000 0.50000 1.00000
  Au1 Au 0.49901 0.49985 0.75989 1.00000
  Au2 Au 0.50099 0.50015 0.24011 1.00000
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