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K3(SiAs2)2

Alexandria ALEX

Alex-ID: agm003340641 · Space group: C2/c (#15)

Basic Information

Formula
K3(SiAs2)2
Alex-ID
agm003340641
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
537.11
ų
Cell a
6.6827
Å
Cell b
9.2195
Å
Cell c
9.2195
Å
α angle
71.03
°
β angle
89.30
°
γ angle
89.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3(SiAs2)2
K
6.00 · 33.3%
Si
4.00 · 22.2%
As
8.00 · 44.4%

Energy & Stability

Energy above hull
0.0917
eV/atom
Formation energy
-0.3162
eV/atom
Corrected total energy
-71.1924
eV
Raw total energy
-71.1924
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0232
eV
DOS at Fermi level
17.4300
Total magnetisation
0.0252
μB

Additional Information

Prototype ID

A2B3C4_14_spg15

Decomposition

K2SiAs2 K3As7 K(SiAs)3

Computed at

2022-01-30 03:45:00.278871

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: agm003340641).

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 agm003340641
data_agm003340641
_cell_length_a     6.68275
_cell_length_b     9.21946
_cell_length_c     9.21945
_cell_angle_alpha  71.02995
_cell_angle_beta   89.30172
_cell_angle_gamma  89.30172
_cell_volume       537.11205
_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 0.98110 0.99102 0.25232 1.00000
  K2 K 0.51890 0.74768 0.00898 1.00000
  K3 K 0.01890 0.00898 0.74768 1.00000
  K4 K 0.48110 0.25232 0.99102 1.00000
  K5 K 0.25000 0.60339 0.39661 1.00000
  K6 K 0.75000 0.39661 0.60339 1.00000
  Si1 Si 0.45059 0.16826 0.40289 1.00000
  Si2 Si 0.04941 0.59710 0.83174 1.00000
  Si3 Si 0.54941 0.83174 0.59711 1.00000
  Si4 Si 0.95059 0.40290 0.16826 1.00000
  As1 As 0.48824 0.94370 0.32758 1.00000
  As2 As 0.01176 0.67242 0.05630 1.00000
  As3 As 0.51176 0.05630 0.67242 1.00000
  As4 As 0.98824 0.32758 0.94370 1.00000
  As5 As 0.10630 0.25970 0.40383 1.00000
  As6 As 0.39370 0.59617 0.74030 1.00000
  As7 As 0.89370 0.74030 0.59617 1.00000
  As8 As 0.60630 0.40383 0.25970 1.00000
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