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K3SiAs5

Alexandria ALEX

Alex-ID: agm072363095 · Space group: Amm2 (#38)

Basic Information

Formula
K3SiAs5
Alex-ID
agm072363095
Elements
3
Sites
9
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
262.29
ų
Cell a
9.8665
Å
Cell b
9.8665
Å
Cell c
3.7066
Å
α angle
90.00
°
β angle
90.00
°
γ angle
133.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3SiAs5
K
3.00 · 33.3%
Si
1.00 · 11.1%
As
5.00 · 55.6%

Energy & Stability

Energy above hull
0.0906
eV/atom
Formation energy
-0.3116
eV/atom
Corrected total energy
-34.7816
eV
Raw total energy
-34.7816
eV

Electronic Structure

Indirect band gap
0.5946
eV
Direct band gap
0.6476
eV
DOS at Fermi level
-0.0851
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_1237_spg1

Decomposition

K2SiAs2 K3As7 K(SiAs)3

Computed at

2024-09-24 20:33:13.707119

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: agm072363095).

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 agm072363095
data_agm072363095
_cell_length_a     9.86649
_cell_length_b     9.86649
_cell_length_c     3.70663
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  133.37307
_cell_volume       262.28771
_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 0.30835 0.96614 0.50000 1.00000
  K2 K 0.43829 0.43829 0.00000 1.00000
  K3 K 0.96614 0.30835 0.50000 1.00000
  Si1 Si 0.81083 0.81083 0.50000 1.00000
  As1 As 0.00201 0.00201 0.00000 1.00000
  As2 As 0.58389 0.84801 0.50000 1.00000
  As3 As 0.84801 0.58389 0.50000 1.00000
  As4 As 0.69305 0.34980 0.00000 1.00000
  As5 As 0.34980 0.69305 0.00000 1.00000
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