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Nb6CuSe8

Alexandria ALEX

Alex-ID: agm005237941 · Space group: P-3 (#147)

Basic Information

Formula
Nb6CuSe8
Alex-ID
agm005237941
Elements
3
Sites
15
Space group
P-3 (#147)
Crystal system
trigonal
Volume
304.03
ų
Cell a
10.0347
Å
Cell b
10.0347
Å
Cell c
3.4864
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb6CuSe8
Nb
6.00 · 40.0%
Cu
1.00 · 6.7%
Se
8.00 · 53.3%

Energy & Stability

Energy above hull
0.1511
eV/atom
Formation energy
-0.6690
eV/atom
Corrected total energy
-102.5382
eV
Raw total energy
-102.5382
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.2074
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_9_spg147

Decomposition

Nb3Se4 Cu

Computed at

2023-05-06 21:30:08.390200

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: agm005237941).

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 agm005237941
data_agm005237941
_cell_length_a     10.03471
_cell_length_b     10.03471
_cell_length_c     3.48643
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       304.03341
_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 0.10878 0.62098 0.24908 1.00000
  Nb2 Nb 0.51220 0.89122 0.24908 1.00000
  Nb3 Nb 0.37902 0.48780 0.24908 1.00000
  Nb4 Nb 0.89122 0.37902 0.75092 1.00000
  Nb5 Nb 0.48780 0.10878 0.75092 1.00000
  Nb6 Nb 0.62098 0.51220 0.75092 1.00000
  Cu1 Cu 0.00000 0.00000 0.50000 1.00000
  Se1 Se 0.27566 0.94314 0.25219 1.00000
  Se2 Se 0.66748 0.72434 0.25219 1.00000
  Se3 Se 0.05686 0.33252 0.25219 1.00000
  Se4 Se 0.72434 0.05686 0.74781 1.00000
  Se5 Se 0.33252 0.27566 0.74781 1.00000
  Se6 Se 0.94314 0.66748 0.74781 1.00000
  Se7 Se 0.66667 0.33333 0.25029 1.00000
  Se8 Se 0.33333 0.66667 0.74971 1.00000
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