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Nb2Fe3Os

Alexandria ALEX

Alex-ID: agm005686291 · Space group: R-3m (#166)

Basic Information

Formula
Nb2Fe3Os
Alex-ID
agm005686291
Elements
3
Sites
6
Space group
R-3m (#166)
Crystal system
trigonal
Volume
83.58
ų
Cell a
4.8549
Å
Cell b
4.8549
Å
Cell c
4.9626
Å
α angle
89.99
°
β angle
119.30
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb2Fe3Os
Nb
2.00 · 33.3%
Fe
3.00 · 50.0%
Os
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0330
eV/atom
Formation energy
-0.1467
eV/atom
Corrected total energy
-57.6376
eV
Raw total energy
-57.6376
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.8595
Total magnetisation
3.5778
μB

Additional Information

Prototype ID

AB2C3_8_spg166

Decomposition

Nb2Fe3Os

Computed at

2023-08-17 18:05:36.609673

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: agm005686291).

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 agm005686291
data_agm005686291
_cell_length_a     4.85495
_cell_length_b     4.85495
_cell_length_c     4.96258
_cell_angle_alpha  89.98667
_cell_angle_beta   119.29604
_cell_angle_gamma  120.00449
_cell_volume       83.58369
_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 0.75416 0.37712 0.13128 1.00000
  Nb2 Nb 0.24584 0.62288 0.86872 1.00000
  Fe1 Fe 0.50000 0.50000 0.50000 1.00000
  Fe2 Fe 0.00000 0.00000 0.50000 1.00000
  Fe3 Fe 0.50000 0.00000 0.50000 1.00000
  Os1 Os 0.00000 0.00000 0.00000 1.00000
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