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KAs8

Alexandria ALEX

Alex-ID: agm005503124 · Space group: I4/mmm (#139)

Basic Information

Formula
KAs8
Alex-ID
agm005503124
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
220.23
ų
Cell a
7.0903
Å
Cell b
7.0903
Å
Cell c
7.0903
Å
α angle
97.15
°
β angle
97.15
°
γ angle
138.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KAs8
K
1.00 · 11.1%
As
8.00 · 88.9%

Energy & Stability

Energy above hull
0.4072
eV/atom
Formation energy
0.2619
eV/atom
Corrected total energy
-35.9410
eV
Raw total energy
-35.9409
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.5285
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB8_5_spg139

Decomposition

KAs15 K3As11

Computed at

2023-03-19 13:19:07.956506

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: agm005503124).

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 agm005503124
data_agm005503124
_cell_length_a     7.09035
_cell_length_b     7.09035
_cell_length_c     7.09035
_cell_angle_alpha  97.15174
_cell_angle_beta   97.15174
_cell_angle_gamma  138.67751
_cell_volume       220.22687
_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
  As1 As 0.28222 0.71778 0.00000 1.00000
  As2 As 0.71778 0.28222 0.00000 1.00000
  As3 As 0.00000 0.36787 0.36787 1.00000
  As4 As 0.71778 0.71778 0.43556 1.00000
  As5 As 0.36787 0.00000 0.36787 1.00000
  As6 As 0.28222 0.28222 0.56444 1.00000
  As7 As 0.00000 0.63213 0.63213 1.00000
  As8 As 0.63213 0.00000 0.63213 1.00000
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