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La6OsRu

Alexandria ALEX

Alex-ID: agm014631699 · Space group: P-31m (#162)

Alexandria Database API

Basic Information

Formula
La6OsRu
Alex-ID
agm014631699
Elements
3
Sites
8
Space group
P-31m (#162)
Crystal system
trigonal
Volume
263.41
ų
Cell a
6.9658
Å
Cell b
6.9658
Å
Cell c
6.2683
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La6OsRu
La
6.00 · 75.0%
Os
1.00 · 12.5%
Ru
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0082
eV/atom
Formation energy
-0.1995
eV/atom
Corrected total energy
-51.6660
eV
Raw total energy
-51.6660
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.0096
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_117_spg162

Decomposition

La4Ru La5Os2 La7Ru3

Computed at

2025-07-01 09:19:54

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: agm014631699).

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 agm014631699
data_agm014631699
_cell_length_a     6.96584
_cell_length_b     6.96584
_cell_length_c     6.26830
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       263.40683
_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 0.00000 0.65707 0.74997 1.00000
  La2 La 0.00000 0.34293 0.25003 1.00000
  La3 La 0.65707 0.65707 0.25003 1.00000
  La4 La 0.34293 0.00000 0.25003 1.00000
  La5 La 0.34293 0.34293 0.74997 1.00000
  La6 La 0.65707 0.00000 0.74997 1.00000
  Os1 Os 0.00000 0.00000 0.00000 1.00000
  Ru1 Ru 0.00000 0.00000 0.50000 1.00000
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