Navigation

HEAS Data Platform · Materials Science Database

Os2RuC

Alexandria ALEX

Alex-ID: agm002049321 · Space group: Imm2 (#44)

Alexandria Database API

Basic Information

Formula
Os2RuC
Alex-ID
agm002049321
Elements
3
Sites
8
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
97.92
ų
Cell a
7.9933
Å
Cell b
2.7343
Å
Cell c
4.4802
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Os2RuC
Ru
2.00 · 25.0%
C
2.00 · 25.0%
Os
4.00 · 50.0%

Energy & Stability

Energy above hull
0.4841
eV/atom
Formation energy
0.4706
eV/atom
Corrected total energy
-78.1537
eV
Raw total energy
-78.1536
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0113
eV
DOS at Fermi level
5.0740
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_2979_spg8

Decomposition

Os2Ru C

Computed at

2021-10-12 00:49:08

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: agm002049321).

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 agm002049321
data_agm002049321
_cell_length_a     7.99326
_cell_length_b     2.73435
_cell_length_c     4.48019
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       97.92066
_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
  Ru1 Ru 0.00000 0.00000 0.37803 1.00000
  Ru2 Ru 0.50000 0.50000 0.87803 1.00000
  C1 C 0.00000 0.50000 0.73988 1.00000
  C2 C 0.50000 0.00000 0.23988 1.00000
  Os1 Os 0.80163 0.00000 0.86014 1.00000
  Os2 Os 0.19837 0.00000 0.86014 1.00000
  Os3 Os 0.30163 0.50000 0.36014 1.00000
  Os4 Os 0.69837 0.50000 0.36014 1.00000
Get direct link