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Nb3OsRu2

Alexandria ALEX

Alex-ID: agm005708592 · Space group: Cmmm (#65)

Basic Information

Formula
Nb3OsRu2
Alex-ID
agm005708592
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
194.23
ų
Cell a
4.3411
Å
Cell b
6.8707
Å
Cell c
6.8634
Å
α angle
89.99
°
β angle
89.98
°
γ angle
71.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb3OsRu2
Nb
6.00 · 50.0%
Os
2.00 · 16.7%
Ru
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0749
eV/atom
Formation energy
-0.1709
eV/atom
Corrected total energy
-122.0320
eV
Raw total energy
-122.0319
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0044
eV
DOS at Fermi level
15.3050
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_2157_spg65

Decomposition

Nb2Os Nb3Os2 Nb3Ru5

Computed at

2023-08-29 17:46:31.721893

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: agm005708592).

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 agm005708592
data_agm005708592
_cell_length_a     4.34107
_cell_length_b     6.87071
_cell_length_c     6.86342
_cell_angle_alpha  89.99484
_cell_angle_beta   89.98369
_cell_angle_gamma  71.58414
_cell_volume       194.22630
_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
  Nb1 Nb 0.83315 0.33444 0.75004 1.00000
  Nb2 Nb 0.49942 1.00000 0.25082 1.00000
  Nb3 Nb 0.16685 0.66556 0.24996 1.00000
  Nb4 Nb 0.83241 0.33444 0.24996 1.00000
  Nb5 Nb 0.16759 0.66556 0.75004 1.00000
  Nb6 Nb 0.50058 0.00000 0.74918 1.00000
  Os1 Os 0.33488 0.33025 1.00000 1.00000
  Os2 Os 0.66512 0.66975 0.00000 1.00000
  Ru1 Ru 0.00000 0.00000 0.00000 1.00000
  Ru2 Ru 0.00000 0.00000 0.50000 1.00000
  Ru3 Ru 0.33285 0.33431 0.50000 1.00000
  Ru4 Ru 0.66715 0.66569 0.50000 1.00000
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