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K3SiAs2

Alexandria ALEX

Alex-ID: agm005696494 · Space group: Ibam (#72)

Basic Information

Formula
K3SiAs2
Alex-ID
agm005696494
Elements
3
Sites
12
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
399.97
ų
Cell a
8.2983
Å
Cell b
6.6576
Å
Cell c
8.9838
Å
α angle
111.75
°
β angle
117.51
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3SiAs2
K
6.00 · 50.0%
Si
2.00 · 16.7%
As
4.00 · 33.3%

Energy & Stability

Energy above hull
0.1234
eV/atom
Formation energy
-0.3069
eV/atom
Corrected total energy
-39.7404
eV
Raw total energy
-39.7404
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0321
eV
DOS at Fermi level
5.9315
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_17_spg72

Decomposition

K2SiAs2 K5SiAs3 Si

Computed at

2023-08-24 23:54:44.768646

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: agm005696494).

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 agm005696494
data_agm005696494
_cell_length_a     8.29830
_cell_length_b     6.65765
_cell_length_c     8.98381
_cell_angle_alpha  111.74867
_cell_angle_beta   117.50639
_cell_angle_gamma  90.00000
_cell_volume       399.96924
_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 0.36666 0.69047 0.38094 1.00000
  K2 K 0.63334 0.30953 0.61906 1.00000
  K3 K 0.98573 0.80953 0.61906 1.00000
  K4 K 0.01427 0.19047 0.38094 1.00000
  K5 K 0.50000 0.75000 0.00000 1.00000
  K6 K 0.50000 0.25000 0.00000 1.00000
  Si1 Si 0.00000 0.25000 0.00000 1.00000
  Si2 Si 0.00000 0.75000 0.00000 1.00000
  As1 As 0.25225 0.08160 0.16321 1.00000
  As2 As 0.74775 0.91840 0.83679 1.00000
  As3 As 0.08904 0.41840 0.83679 1.00000
  As4 As 0.91096 0.58160 0.16321 1.00000
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