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KAs5

Alexandria ALEX

Alex-ID: agm005456482 · Space group: P4/mmm (#123)

Basic Information

Formula
KAs5
Alex-ID
agm005456482
Elements
2
Sites
6
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
138.04
ų
Cell a
3.6106
Å
Cell b
3.6106
Å
Cell c
10.5883
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KAs5
K
1.00 · 16.7%
As
5.00 · 83.3%

Energy & Stability

Energy above hull
0.3449
eV/atom
Formation energy
0.1280
eV/atom
Corrected total energy
-23.5819
eV
Raw total energy
-23.5819
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0194
eV
DOS at Fermi level
1.8951
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5_254_spg123

Decomposition

KAs15 K3As11

Computed at

2023-03-21 08:04:34.320422

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: agm005456482).

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 agm005456482
data_agm005456482
_cell_length_a     3.61064
_cell_length_b     3.61064
_cell_length_c     10.58833
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       138.03686
_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 0.50000 0.50000 0.00000 1.00000
  As1 As 0.00000 0.00000 0.76607 1.00000
  As2 As 0.00000 0.00000 0.23393 1.00000
  As3 As 0.50000 0.50000 0.67369 1.00000
  As4 As 0.50000 0.50000 0.32631 1.00000
  As5 As 0.00000 0.00000 0.50000 1.00000
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