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La6Co8Ru

Alexandria ALEX

Alex-ID: agm072145249 · Space group: Immm (#71)

Basic Information

Formula
La6Co8Ru
Alex-ID
agm072145249
Elements
3
Sites
15
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
292.02
ų
Cell a
4.4799
Å
Cell b
8.7674
Å
Cell c
8.7566
Å
α angle
108.91
°
β angle
104.87
°
γ angle
104.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La6Co8Ru
La
6.00 · 40.0%
Co
8.00 · 53.3%
Ru
1.00 · 6.7%

Energy & Stability

Energy above hull
0.0402
eV/atom
Formation energy
-0.0800
eV/atom
Corrected total energy
-97.0305
eV
Raw total energy
-97.0305
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0041
eV
DOS at Fermi level
14.9837
Total magnetisation
6.5532
μB

Additional Information

Prototype ID

AB6C8_268_spg2

Decomposition

LaCo La7Ru3 Co

Computed at

2024-10-05 20:59:30.172725

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: agm072145249).

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 agm072145249
data_agm072145249
_cell_length_a     4.47989
_cell_length_b     8.76742
_cell_length_c     8.75659
_cell_angle_alpha  108.90532
_cell_angle_beta   104.86624
_cell_angle_gamma  104.84928
_cell_volume       292.02140
_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 0.91090 0.15075 0.87827 1.00000
  La2 La 0.90774 0.81587 0.20792 1.00000
  La3 La 0.91011 0.48614 0.54201 1.00000
  La4 La 0.53068 0.10668 0.16287 1.00000
  La5 La 0.53380 0.44164 0.83336 1.00000
  La6 La 0.53134 0.77114 0.49926 1.00000
  Co1 Co 0.22106 0.04391 0.60559 1.00000
  Co2 Co 0.22077 0.21352 0.43564 1.00000
  Co3 Co 0.72130 0.79553 0.85406 1.00000
  Co4 Co 0.22090 0.71303 0.93607 1.00000
  Co5 Co 0.22132 0.87691 0.77250 1.00000
  Co6 Co 0.72012 0.46192 0.18721 1.00000
  Co7 Co 0.22050 0.54437 0.10520 1.00000
  Co8 Co 0.22012 0.38049 0.26877 1.00000
  Ru1 Ru 0.72085 0.12864 0.52057 1.00000
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