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K2NbCuSe2

Alexandria ALEX

Alex-ID: agm005276341 · Space group: Fddd (#70)

Alexandria Database API

Basic Information

Formula
K2NbCuSe2
Alex-ID
agm005276341
Elements
4
Sites
24
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
664.07
ų
Cell a
5.8921
Å
Cell b
6.9312
Å
Cell c
18.2040
Å
α angle
86.06
°
β angle
80.69
°
γ angle
64.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2NbCuSe2
K
8.00 · 33.3%
Nb
4.00 · 16.7%
Cu
4.00 · 16.7%
Se
8.00 · 33.3%

Energy & Stability

Energy above hull
0.7027
eV/atom
Formation energy
-0.1195
eV/atom
Corrected total energy
-96.5286
eV
Raw total energy
-96.5286
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0849
eV
DOS at Fermi level
5.9490
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D2_967_spg70

Decomposition

K3NbSe4 K2Se Cu Nb

Computed at

2024-10-05 17:34:06

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: agm005276341).

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 agm005276341
data_agm005276341
_cell_length_a     5.89213
_cell_length_b     6.93119
_cell_length_c     18.20402
_cell_angle_alpha  86.05566
_cell_angle_beta   80.68653
_cell_angle_gamma  64.84654
_cell_volume       664.07309
_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
  K1 K 0.55447 0.25651 0.57454 1.00000
  K2 K 0.87099 0.74349 0.57454 1.00000
  K3 K 0.18901 0.25651 0.42546 1.00000
  K4 K 0.19553 0.24349 0.92546 1.00000
  K5 K 0.38552 0.74349 0.42546 1.00000
  K6 K 0.87901 0.75651 0.92546 1.00000
  K7 K 0.56099 0.24349 0.07454 1.00000
  K8 K 0.36448 0.75651 0.07454 1.00000
  Nb1 Nb 0.87500 0.25000 0.25000 1.00000
  Nb2 Nb 0.87500 0.75000 0.25000 1.00000
  Nb3 Nb 0.87500 0.25000 0.75000 1.00000
  Nb4 Nb 0.37500 0.75000 0.75000 1.00000
  Cu1 Cu 0.37500 0.25000 0.25000 1.00000
  Cu2 Cu 0.37500 0.75000 0.25000 1.00000
  Cu3 Cu 0.37500 0.25000 0.75000 1.00000
  Cu4 Cu 0.87500 0.75000 0.75000 1.00000
  Se1 Se 0.04369 0.23139 0.11672 1.00000
  Se2 Se 0.83959 0.76861 0.11672 1.00000
  Se3 Se 0.72492 0.23139 0.88328 1.00000
  Se4 Se 0.70631 0.26861 0.38328 1.00000
  Se5 Se 0.39180 0.76861 0.88328 1.00000
  Se6 Se 0.91041 0.73139 0.38328 1.00000
  Se7 Se 0.02508 0.26861 0.61672 1.00000
  Se8 Se 0.35820 0.73139 0.61672 1.00000
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