Navigation

HEAS Data Platform · Materials Science Database

K5Se4

Alexandria ALEX

Alex-ID: agm005504885 · Space group: I4/mmm (#139)

Basic Information

Formula
K5Se4
Alex-ID
agm005504885
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
349.80
ų
Cell a
8.4909
Å
Cell b
8.4909
Å
Cell c
8.4909
Å
α angle
95.80
°
β angle
95.80
°
γ angle
142.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K5Se4
K
5.00 · 55.6%
Se
4.00 · 44.4%

Energy & Stability

Energy above hull
0.4816
eV/atom
Formation energy
-0.5165
eV/atom
Corrected total energy
-24.1218
eV
Raw total energy
-24.1218
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0064
eV
DOS at Fermi level
4.7535
Total magnetisation
3.0335
μB

Additional Information

Prototype ID

A4B5_110_spg139

Decomposition

KSe K2Se

Computed at

2023-03-19 13:23:15.853658

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: agm005504885).

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 agm005504885
data_agm005504885
_cell_length_a     8.49095
_cell_length_b     8.49095
_cell_length_c     8.49095
_cell_angle_alpha  95.79668
_cell_angle_beta   95.79668
_cell_angle_gamma  142.93981
_cell_volume       349.79707
_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 0.00000 0.00000 1.00000
  K2 K 0.68902 0.31098 0.00000 1.00000
  K3 K 0.31098 0.68902 0.00000 1.00000
  K4 K 0.31098 0.31098 0.62196 1.00000
  K5 K 0.68902 0.68902 0.37804 1.00000
  Se1 Se 0.73728 0.00000 0.73728 1.00000
  Se2 Se 0.26272 0.00000 0.26272 1.00000
  Se3 Se 0.00000 0.26272 0.26272 1.00000
  Se4 Se 0.00000 0.73728 0.73728 1.00000
Get direct link