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K4Li4Se3

Alexandria ALEX

Alex-ID: agm009657571 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
K4Li4Se3
Alex-ID
agm009657571
Elements
3
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
351.95
ų
Cell a
4.3960
Å
Cell b
5.0286
Å
Cell c
16.2581
Å
α angle
99.01
°
β angle
97.38
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K4Li4Se3
K
4.00 · 36.4%
Li
4.00 · 36.4%
Se
3.00 · 27.3%

Energy & Stability

Energy above hull
0.1387
eV/atom
Formation energy
-0.8679
eV/atom
Corrected total energy
-32.0832
eV
Raw total energy
-32.0832
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0027
eV
DOS at Fermi level
2.2568
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_145_spg2

Decomposition

KLiSe K Li2Se

Computed at

2024-03-28 17:13:03

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: agm009657571).

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 agm009657571
data_agm009657571
_cell_length_a     4.39605
_cell_length_b     5.02855
_cell_length_c     16.25811
_cell_angle_alpha  99.01143
_cell_angle_beta   97.37584
_cell_angle_gamma  89.99762
_cell_volume       351.95067
_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 0.92699 0.42729 0.84597 1.00000
  K2 K 0.07301 0.57271 0.15403 1.00000
  K3 K 0.69359 0.69876 0.40344 1.00000
  K4 K 0.30641 0.30124 0.59656 1.00000
  Li1 Li 0.45986 0.96251 0.91567 1.00000
  Li2 Li 0.14443 0.15007 0.30902 1.00000
  Li3 Li 0.85557 0.84993 0.69098 1.00000
  Li4 Li 0.54014 0.03749 0.08433 1.00000
  Se1 Se 0.38812 0.88702 0.76023 1.00000
  Se2 Se 0.61188 0.11298 0.23977 1.00000
  Se3 Se 0.00000 0.00000 0.00000 1.00000
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