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KAs3

Alexandria ALEX

Alex-ID: agm005490599 · Space group: Cmcm (#63)

Basic Information

Formula
KAs3
Alex-ID
agm005490599
Elements
2
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
253.78
ų
Cell a
8.6170
Å
Cell b
8.6170
Å
Cell c
3.8051
Å
α angle
90.00
°
β angle
90.00
°
γ angle
116.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KAs3
K
2.00 · 25.0%
As
6.00 · 75.0%

Energy & Stability

Energy above hull
0.3636
eV/atom
Formation energy
0.0472
eV/atom
Corrected total energy
-29.7242
eV
Raw total energy
-29.7242
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0254
eV
DOS at Fermi level
2.0811
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_1017_spg63

Decomposition

K3As11 K3As7

Computed at

2023-03-19 00:02:22.977617

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: agm005490599).

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 agm005490599
data_agm005490599
_cell_length_a     8.61700
_cell_length_b     8.61700
_cell_length_c     3.80509
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  116.07533
_cell_volume       253.78069
_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 0.36290 0.63710 0.25000 1.00000
  K2 K 0.63710 0.36290 0.75000 1.00000
  As1 As 0.88916 0.11084 0.75000 1.00000
  As2 As 0.11084 0.88916 0.25000 1.00000
  As3 As 0.05017 0.65457 0.75000 1.00000
  As4 As 0.94983 0.34543 0.25000 1.00000
  As5 As 0.34543 0.94983 0.75000 1.00000
  As6 As 0.65457 0.05017 0.25000 1.00000
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