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Cr2OsRu6

Alexandria ALEX

Alex-ID: agm005709015 · Space group: C2/c (#15)

Basic Information

Formula
Cr2OsRu6
Alex-ID
agm005709015
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
253.24
ų
Cell a
7.1020
Å
Cell b
7.6972
Å
Cell c
7.6971
Å
α angle
66.09
°
β angle
50.88
°
γ angle
50.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr2OsRu6
Cr
4.00 · 22.2%
Os
2.00 · 11.1%
Ru
12.00 · 66.7%

Energy & Stability

Energy above hull
0.2492
eV/atom
Formation energy
0.2329
eV/atom
Corrected total energy
-168.0708
eV
Raw total energy
-168.0708
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0169
eV
DOS at Fermi level
17.0941
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_2181_spg15

Decomposition

CrOsRu6 Cr

Computed at

2023-07-06 22:47:35.897022

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: agm005709015).

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 agm005709015
data_agm005709015
_cell_length_a     7.10204
_cell_length_b     7.69715
_cell_length_c     7.69715
_cell_angle_alpha  66.09295
_cell_angle_beta   50.87898
_cell_angle_gamma  50.87897
_cell_volume       253.23807
_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 0.11999 0.54954 0.82274 1.00000
  Cr2 Cr 0.38001 0.17726 0.45046 1.00000
  Cr3 Cr 0.88001 0.45046 0.17726 1.00000
  Cr4 Cr 0.61999 0.82274 0.54954 1.00000
  Os1 Os 0.25000 0.12367 0.87633 1.00000
  Os2 Os 0.75000 0.87633 0.12367 1.00000
  Ru1 Ru 0.42477 0.70344 0.48493 1.00000
  Ru2 Ru 0.07523 0.51507 0.29656 1.00000
  Ru3 Ru 0.57523 0.29656 0.51507 1.00000
  Ru4 Ru 0.92477 0.48493 0.70344 1.00000
  Ru5 Ru 0.97431 0.93549 0.25869 1.00000
  Ru6 Ru 0.52569 0.74131 0.06451 1.00000
  Ru7 Ru 0.02569 0.06451 0.74131 1.00000
  Ru8 Ru 0.47431 0.25869 0.93549 1.00000
  Ru9 Ru 0.33284 0.67873 0.90497 1.00000
  Ru10 Ru 0.16716 0.09503 0.32127 1.00000
  Ru11 Ru 0.66716 0.32127 0.09503 1.00000
  Ru12 Ru 0.83284 0.90497 0.67873 1.00000
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