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K2LiNbSe4

Alexandria ALEX

Alex-ID: agm004762007 · Space group: I-42m (#121)

Alexandria Database API

Basic Information

Formula
K2LiNbSe4
Alex-ID
agm004762007
Elements
4
Sites
8
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
231.08
ų
Cell a
6.8721
Å
Cell b
6.7404
Å
Cell c
6.7404
Å
α angle
74.94
°
β angle
59.35
°
γ angle
59.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2LiNbSe4
K
2.00 · 25.0%
Li
1.00 · 12.5%
Nb
1.00 · 12.5%
Se
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0465
eV/atom
Formation energy
-1.0581
eV/atom
Corrected total energy
-36.6155
eV
Raw total energy
-36.6155
eV

Electronic Structure

Indirect band gap
1.7264
eV
Direct band gap
1.8045
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_11_spg121

Decomposition

K2LiNbSe4

Computed at

2022-07-16 22:39:13.505645

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: agm004762007).

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 agm004762007
data_agm004762007
_cell_length_a     6.87206
_cell_length_b     6.74040
_cell_length_c     6.74040
_cell_angle_alpha  74.93814
_cell_angle_beta   59.35173
_cell_angle_gamma  59.35173
_cell_volume       231.08471
_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 0.00000 0.50000 0.50000 1.00000
  K2 K 0.50000 0.50000 0.50000 1.00000
  Li1 Li 0.00000 0.00000 0.00000 1.00000
  Nb1 Nb 0.50000 0.00000 0.00000 1.00000
  Se1 Se 0.11652 0.33037 0.00000 1.00000
  Se2 Se 0.88348 1.00000 0.66963 1.00000
  Se3 Se 0.55311 1.00000 0.33037 1.00000
  Se4 Se 0.44689 0.66963 0.00000 1.00000
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