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K4Ba2SiAs4

Alexandria ALEX

Alex-ID: agm020031487 · Space group: P6_3cm (#185)

Alexandria Database API

Basic Information

Formula
K4Ba2SiAs4
Alex-ID
agm020031487
Elements
4
Sites
66
Space group
P6_3cm (#185)
Crystal system
hexagonal
Volume
2,262.02
ų
Cell a
18.0107
Å
Cell b
18.0107
Å
Cell c
8.0520
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K4Ba2SiAs4
K
24.00 · 36.4%
Ba
12.00 · 18.2%
Si
6.00 · 9.1%
As
24.00 · 36.4%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.6684
eV/atom
Corrected total energy
-237.7657
eV
Raw total energy
-237.7657
eV

Electronic Structure

Indirect band gap
0.4036
eV
Direct band gap
0.4036
eV
DOS at Fermi level
-1.7514
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4D4_12_spg185

Decomposition

K4Ba2SiAs4

Computed at

2024-11-09 03:07:57.272946

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: agm020031487).

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 agm020031487
data_agm020031487
_cell_length_a     18.01066
_cell_length_b     18.01066
_cell_length_c     8.05204
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       2262.01786
_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 0.52565 0.18457 0.80507 1.00000
  K2 K 0.47435 0.81543 0.30507 1.00000
  K3 K 0.86828 0.00000 0.29343 1.00000
  K4 K 0.18457 0.52565 0.80507 1.00000
  K5 K 0.18457 0.65892 0.30507 1.00000
  K6 K 0.00000 0.86828 0.29343 1.00000
  K7 K 0.34108 0.52565 0.30507 1.00000
  K8 K 0.34108 0.81543 0.80507 1.00000
  K9 K 0.86828 0.86828 0.79343 1.00000
  K10 K 0.00000 0.13172 0.79343 1.00000
  K11 K 0.52376 0.00000 0.61799 1.00000
  K12 K 0.47435 0.65892 0.80507 1.00000
  K13 K 0.13172 0.00000 0.79343 1.00000
  K14 K 0.00000 0.52376 0.61799 1.00000
  K15 K 0.47624 0.00000 0.11799 1.00000
  K16 K 0.00000 0.47624 0.11799 1.00000
  K17 K 0.47624 0.47624 0.61799 1.00000
  K18 K 0.81543 0.47435 0.30507 1.00000
  K19 K 0.81543 0.34108 0.80507 1.00000
  K20 K 0.13172 0.13172 0.29343 1.00000
  K21 K 0.52565 0.34108 0.30507 1.00000
  K22 K 0.52376 0.52376 0.11799 1.00000
  K23 K 0.65892 0.47435 0.80507 1.00000
  K24 K 0.65892 0.18457 0.30507 1.00000
  Ba1 Ba 0.33220 0.14030 0.11617 1.00000
  Ba2 Ba 0.19190 0.33220 0.61617 1.00000
  Ba3 Ba 0.66780 0.80810 0.11617 1.00000
  Ba4 Ba 0.33220 0.19190 0.61617 1.00000
  Ba5 Ba 0.14030 0.80810 0.61617 1.00000
  Ba6 Ba 0.80810 0.14030 0.61617 1.00000
  Ba7 Ba 0.14030 0.33220 0.11617 1.00000
  Ba8 Ba 0.85970 0.66780 0.61617 1.00000
  Ba9 Ba 0.85970 0.19190 0.11617 1.00000
  Ba10 Ba 0.66780 0.85970 0.61617 1.00000
  Ba11 Ba 0.80810 0.66780 0.11617 1.00000
  Ba12 Ba 0.19190 0.85970 0.11617 1.00000
  Si1 Si 0.33082 0.00000 0.50349 1.00000
  Si2 Si 0.66918 0.66918 0.50349 1.00000
  Si3 Si 0.33082 0.33082 0.00349 1.00000
  Si4 Si 0.66918 0.00000 0.00349 1.00000
  Si5 Si 0.00000 0.66918 0.00349 1.00000
  Si6 Si 0.00000 0.33082 0.50349 1.00000
  As1 As 0.79961 0.00000 0.90400 1.00000
  As2 As 0.00000 0.32029 0.80955 1.00000
  As3 As 0.54207 0.67277 0.40968 1.00000
  As4 As 0.00000 0.79961 0.90400 1.00000
  As5 As 0.13070 0.45793 0.40968 1.00000
  As6 As 0.32723 0.86930 0.40968 1.00000
  As7 As 0.32029 0.00000 0.80955 1.00000
  As8 As 0.20039 0.00000 0.40400 1.00000
  As9 As 0.32029 0.32029 0.30955 1.00000
  As10 As 0.86930 0.32723 0.40968 1.00000
  As11 As 0.67277 0.54207 0.40968 1.00000
  As12 As 0.54207 0.86930 0.90968 1.00000
  As13 As 0.86930 0.54207 0.90968 1.00000
  As14 As 0.45793 0.32723 0.90968 1.00000
  As15 As 0.00000 0.20039 0.40400 1.00000
  As16 As 0.20039 0.20039 0.90400 1.00000
  As17 As 0.00000 0.67971 0.30955 1.00000
  As18 As 0.79961 0.79961 0.40400 1.00000
  As19 As 0.32723 0.45793 0.90968 1.00000
  As20 As 0.67277 0.13070 0.90968 1.00000
  As21 As 0.67971 0.67971 0.80955 1.00000
  As22 As 0.45793 0.13070 0.40968 1.00000
  As23 As 0.67971 0.00000 0.30955 1.00000
  As24 As 0.13070 0.67277 0.90968 1.00000
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