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Cr2Os6Ru

Alexandria ALEX

Alex-ID: agm005772155 · Space group: C2/c (#15)

Basic Information

Formula
Cr2Os6Ru
Alex-ID
agm005772155
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
260.87
ų
Cell a
8.4722
Å
Cell b
7.3561
Å
Cell c
7.3561
Å
α angle
57.31
°
β angle
49.72
°
γ angle
49.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr2Os6Ru
Cr
4.00 · 22.2%
Os
12.00 · 66.7%
Ru
2.00 · 11.1%

Energy & Stability

Energy above hull
0.3145
eV/atom
Formation energy
0.2944
eV/atom
Corrected total energy
-186.5025
eV
Raw total energy
-186.5025
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0060
eV
DOS at Fermi level
15.1906
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_2180_spg15

Decomposition

CrOs2Ru5 CrOs7 CrOs3

Computed at

2023-07-06 23:29:07.300769

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: agm005772155).

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 agm005772155
data_agm005772155
_cell_length_a     8.47216
_cell_length_b     7.35610
_cell_length_c     7.35610
_cell_angle_alpha  57.30744
_cell_angle_beta   49.71816
_cell_angle_gamma  49.71816
_cell_volume       260.86627
_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
  Cr1 Cr 0.10358 0.59756 0.79765 1.00000
  Cr2 Cr 0.39642 0.20235 0.40244 1.00000
  Cr3 Cr 0.89642 0.40244 0.20235 1.00000
  Cr4 Cr 0.60358 0.79765 0.59756 1.00000
  Os1 Os 0.44014 0.71013 0.48620 1.00000
  Os2 Os 0.05986 0.51380 0.28987 1.00000
  Os3 Os 0.55986 0.28987 0.51380 1.00000
  Os4 Os 0.94014 0.48620 0.71013 1.00000
  Os5 Os 0.02944 0.91315 0.35532 1.00000
  Os6 Os 0.47056 0.64468 0.08685 1.00000
  Os7 Os 0.97056 0.08685 0.64468 1.00000
  Os8 Os 0.52944 0.35532 0.91315 1.00000
  Os9 Os 0.19480 0.81115 0.90361 1.00000
  Os10 Os 0.30520 0.09639 0.18885 1.00000
  Os11 Os 0.80520 0.18885 0.09639 1.00000
  Os12 Os 0.69480 0.90361 0.81115 1.00000
  Ru1 Ru 0.25000 0.13061 0.86939 1.00000
  Ru2 Ru 0.75000 0.86939 0.13061 1.00000
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