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NbCoSe6

Alexandria ALEX

Alex-ID: agm003765752 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
NbCoSe6
Alex-ID
agm003765752
Elements
3
Sites
8
Space group
P-1 (#2)
Crystal system
triclinic
Volume
174.08
ų
Cell a
6.0645
Å
Cell b
6.3254
Å
Cell c
6.9933
Å
α angle
56.75
°
β angle
55.27
°
γ angle
57.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NbCoSe6
Nb
1.00 · 12.5%
Co
1.00 · 12.5%
Se
6.00 · 75.0%

Energy & Stability

Energy above hull
0.2500
eV/atom
Formation energy
-0.2138
eV/atom
Corrected total energy
-39.8473
eV
Raw total energy
-39.8473
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1012
eV
DOS at Fermi level
5.6031
Total magnetisation
0.0006
μB

Additional Information

Prototype ID

ABC6_266_spg2

Decomposition

NbSe3 Nb2Se9 CoSe2

Computed at

2022-04-20 00:33:45.003329

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: agm003765752).

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 agm003765752
data_agm003765752
_cell_length_a     6.06453
_cell_length_b     6.32535
_cell_length_c     6.99328
_cell_angle_alpha  56.75183
_cell_angle_beta   55.27007
_cell_angle_gamma  57.39332
_cell_volume       174.08050
_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
  Co1 Co 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.02291 0.44552 0.76680 1.00000
  Se2 Se 0.70382 0.07970 0.82395 1.00000
  Se3 Se 0.58387 0.18181 0.31328 1.00000
  Se4 Se 0.29618 0.92030 0.17605 1.00000
  Se5 Se 0.97709 0.55448 0.23320 1.00000
  Se6 Se 0.41613 0.81819 0.68672 1.00000
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