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NbOsSe6

Alexandria ALEX

Alex-ID: agm003765751 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
NbOsSe6
Alex-ID
agm003765751
Elements
3
Sites
8
Space group
P-1 (#2)
Crystal system
triclinic
Volume
181.87
ų
Cell a
6.1874
Å
Cell b
6.3887
Å
Cell c
7.1115
Å
α angle
56.89
°
β angle
55.75
°
γ angle
56.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NbOsSe6
Nb
1.00 · 12.5%
Os
1.00 · 12.5%
Se
6.00 · 75.0%

Energy & Stability

Energy above hull
0.2580
eV/atom
Formation energy
-0.1588
eV/atom
Corrected total energy
-43.5135
eV
Raw total energy
-43.5135
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.6002
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_266_spg2

Decomposition

Nb2Se9 NbOsSe4 OsSe2

Computed at

2022-04-20 06:46:44.212684

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: agm003765751).

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 agm003765751
data_agm003765751
_cell_length_a     6.18743
_cell_length_b     6.38873
_cell_length_c     7.11154
_cell_angle_alpha  56.88788
_cell_angle_beta   55.74973
_cell_angle_gamma  56.35409
_cell_volume       181.86756
_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 0.50000 0.50000 0.50000 1.00000
  Os1 Os 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.03041 0.45405 0.75772 1.00000
  Se2 Se 0.69134 0.09289 0.82615 1.00000
  Se3 Se 0.57775 0.18514 0.31848 1.00000
  Se4 Se 0.30866 0.90711 0.17385 1.00000
  Se5 Se 0.96959 0.54595 0.24228 1.00000
  Se6 Se 0.42225 0.81486 0.68152 1.00000
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