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K2LiAs

Alexandria ALEX

Alex-ID: agm003169751 · Space group: Amm2 (#38)

Basic Information

Formula
K2LiAs
Alex-ID
agm003169751
Elements
3
Sites
4
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
138.71
ų
Cell a
4.7345
Å
Cell b
5.6939
Å
Cell c
5.8812
Å
α angle
61.04
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2LiAs
As
1.00 · 25.0%
K
2.00 · 50.0%
Li
1.00 · 25.0%

Energy & Stability

Energy above hull
0.0644
eV/atom
Formation energy
-0.3959
eV/atom
Corrected total energy
-10.3514
eV
Raw total energy
-10.3514
eV

Electronic Structure

Indirect band gap
0.1421
eV
Direct band gap
0.6078
eV
DOS at Fermi level
1.4484
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_28_spg38

Decomposition

KLi2As K3As

Computed at

2021-11-30 21:34:48

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: agm003169751).

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 agm003169751
data_agm003169751
_cell_length_a     4.73447
_cell_length_b     5.69386
_cell_length_c     5.88124
_cell_angle_alpha  61.03519
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       138.71227
_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
  As1 As 0.50000 0.61519 0.64442 1.00000
  K1 K 0.00000 0.96550 0.94405 1.00000
  K2 K 0.50000 0.28918 0.29655 1.00000
  Li1 Li 0.00000 0.63014 0.61498 1.00000
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