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K2LiVSe4

Alexandria ALEX

Alex-ID: agm004762011 · Space group: Fddd (#70)

Alexandria Database API

Basic Information

Formula
K2LiVSe4
Alex-ID
agm004762011
Elements
4
Sites
16
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
479.75
ų
Cell a
5.9342
Å
Cell b
7.2779
Å
Cell c
12.5216
Å
α angle
84.46
°
β angle
76.29
°
γ angle
65.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2LiVSe4
K
4.00 · 25.0%
Li
2.00 · 12.5%
V
2.00 · 12.5%
Se
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0293
eV/atom
Formation energy
-1.0272
eV/atom
Corrected total energy
-70.8337
eV
Raw total energy
-70.8337
eV

Electronic Structure

Indirect band gap
0.9235
eV
Direct band gap
0.9235
eV
DOS at Fermi level
-0.0347
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_370_spg70

Decomposition

K2LiVSe4

Computed at

2022-07-16 22:59:36.099278

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: agm004762011).

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 agm004762011
data_agm004762011
_cell_length_a     5.93423
_cell_length_b     7.27792
_cell_length_c     12.52161
_cell_angle_alpha  84.45628
_cell_angle_beta   76.29285
_cell_angle_gamma  65.94038
_cell_volume       479.74639
_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 0.18102 0.00000 0.63796 1.00000
  K2 K 0.81898 0.00000 0.36204 1.00000
  K3 K 0.56898 0.50000 0.86204 1.00000
  K4 K 0.93102 0.50000 0.13796 1.00000
  Li1 Li 0.75000 0.50000 0.50000 1.00000
  Li2 Li 0.00000 0.00000 0.00000 1.00000
  V1 V 0.25000 0.50000 0.50000 1.00000
  V2 V 0.50000 0.00000 0.00000 1.00000
  Se1 Se 0.32284 0.79928 0.10912 1.00000
  Se2 Se 0.23124 0.20072 0.89088 1.00000
  Se3 Se 0.87788 0.79928 0.89088 1.00000
  Se4 Se 0.56804 0.20072 0.10912 1.00000
  Se5 Se 0.42716 0.70072 0.39088 1.00000
  Se6 Se 0.51876 0.29928 0.60912 1.00000
  Se7 Se 0.87212 0.70072 0.60912 1.00000
  Se8 Se 0.18196 0.29928 0.39088 1.00000
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