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Zr6Os5Ru

Alexandria ALEX

Alex-ID: agm063156136 · Space group: Cmmm (#65)

Basic Information

Formula
Zr6Os5Ru
Alex-ID
agm063156136
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
212.84
ų
Cell a
7.3732
Å
Cell b
7.3732
Å
Cell c
6.5326
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr6Os5Ru
Zr
6.00 · 50.0%
Os
5.00 · 41.7%
Ru
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0045
eV/atom
Formation energy
-0.5422
eV/atom
Corrected total energy
-123.2197
eV
Raw total energy
-123.2197
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1069
eV
DOS at Fermi level
2.5641
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_89_spg12

Decomposition

Zr4Os3Ru ZrOs

Computed at

2024-12-20 19:16:13

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: agm063156136).

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 agm063156136
data_agm063156136
_cell_length_a     7.37316
_cell_length_b     7.37316
_cell_length_c     6.53258
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.17765
_cell_volume       212.84470
_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
  Zr1 Zr 0.33334 0.66666 0.74970 1.00000
  Zr2 Zr 0.33334 0.66666 0.25030 1.00000
  Zr3 Zr 0.00000 0.00000 0.25025 1.00000
  Zr4 Zr 0.00000 0.00000 0.74975 1.00000
  Zr5 Zr 0.66666 0.33334 0.74970 1.00000
  Zr6 Zr 0.66666 0.33334 0.25030 1.00000
  Os1 Os 0.16669 0.83331 0.00000 1.00000
  Os2 Os 0.83354 0.16646 0.50000 1.00000
  Os3 Os 0.50000 0.50000 0.00000 1.00000
  Os4 Os 0.16646 0.83354 0.50000 1.00000
  Os5 Os 0.83331 0.16669 0.00000 1.00000
  Ru1 Ru 0.50000 0.50000 0.50000 1.00000
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