Nb(OsRu)2

Alexandria ALEX

Alex-ID: agm002936623 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula

Nb(OsRu)2

Alex-ID

agm002936623

Elements

Sites

Space group

I4/mmm (#139)

Crystal system

tetragonal

Volume

82.86

Å³

Cell a

3.7990

Cell b

3.7990

Cell c

6.3386

α angle

72.56

β angle

72.56

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Nb(OsRu)2

2.00 · 40.0%

1.00 · 20.0%

2.00 · 40.0%

Energy & Stability

Energy above hull

0.5090

eV/atom

Formation energy

0.3787

eV/atom

Corrected total energy

-49.1874

Raw total energy

-49.1874

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

3.3414

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB2C2_5_spg139

Decomposition

Os5Ru Nb3Ru5 Os

Computed at

2016-12-08 20:43:16

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: agm002936623).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm002936623
data_agm002936623
_cell_length_a     3.79902
_cell_length_b     3.79902
_cell_length_c     6.33862
_cell_angle_alpha  72.56205
_cell_angle_beta   72.56205
_cell_angle_gamma  90.00000
_cell_volume       82.86083
_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 0.75000 0.25000 0.50000 1.00000
  Ru2 Ru 0.25000 0.75000 0.50000 1.00000
  Nb1 Nb 0.00000 0.00000 0.00000 1.00000
  Os1 Os 0.39809 0.39809 0.20382 1.00000
  Os2 Os 0.60191 0.60191 0.79618 1.00000

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