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Nb5Os3

Alexandria ALEX

Alex-ID: agm009707016 · Space group: R-3m (#166)

Basic Information

Formula
Nb5Os3
Alex-ID
agm009707016
Elements
2
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
132.70
ų
Cell a
7.8729
Å
Cell b
7.8729
Å
Cell c
7.8729
Å
α angle
33.54
°
β angle
33.54
°
γ angle
33.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb5Os3
Nb
5.00 · 62.5%
Os
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0315
eV/atom
Formation energy
-0.2263
eV/atom
Corrected total energy
-85.8487
eV
Raw total energy
-85.8487
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.2977
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5_1639_spg166

Decomposition

Nb2Os Nb3Os2

Computed at

2024-04-22 18:29:44.774712

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: agm009707016).

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 agm009707016
data_agm009707016
_cell_length_a     7.87294
_cell_length_b     7.87294
_cell_length_c     7.87294
_cell_angle_alpha  33.54162
_cell_angle_beta   33.54162
_cell_angle_gamma  33.54162
_cell_volume       132.70097
_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 0.37474 0.37474 0.37474 1.00000
  Nb2 Nb 0.87519 0.87519 0.87519 1.00000
  Nb3 Nb 0.62526 0.62526 0.62526 1.00000
  Nb4 Nb 0.12481 0.12481 0.12481 1.00000
  Nb5 Nb 0.00000 0.00000 0.00000 1.00000
  Os1 Os 0.50000 0.50000 0.50000 1.00000
  Os2 Os 0.24804 0.24804 0.24804 1.00000
  Os3 Os 0.75196 0.75196 0.75196 1.00000
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