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KLiAs

Alexandria ALEX

Alex-ID: agm005641206 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
KLiAs
Alex-ID
agm005641206
Elements
3
Sites
6
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
159.50
ų
Cell a
4.6956
Å
Cell b
4.6956
Å
Cell c
7.9595
Å
α angle
107.16
°
β angle
107.16
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KLiAs
K
2.00 · 33.3%
Li
2.00 · 33.3%
As
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0831
eV/atom
Formation energy
-0.4689
eV/atom
Corrected total energy
-18.1443
eV
Raw total energy
-18.1443
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.4961
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_27_spg139

Decomposition

KLi2As K5As4 Li3As

Computed at

2023-06-17 18:20:29.286177

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: agm005641206).

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 agm005641206
data_agm005641206
_cell_length_a     4.69556
_cell_length_b     4.69556
_cell_length_c     7.95953
_cell_angle_alpha  107.15542
_cell_angle_beta   107.15541
_cell_angle_gamma  90.00000
_cell_volume       159.49630
_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 0.67694 0.67694 0.35388 1.00000
  K2 K 0.32306 0.32306 0.64612 1.00000
  Li1 Li 0.00000 0.50000 0.00000 1.00000
  Li2 Li 0.50000 0.00000 0.00000 1.00000
  As1 As 0.09070 0.09070 0.18140 1.00000
  As2 As 0.90930 0.90930 0.81860 1.00000
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