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K3(ZnSi)4

Alexandria ALEX

Alex-ID: agm009649507 · Space group: Immm (#71)

Basic Information

Formula
K3(ZnSi)4
Alex-ID
agm009649507
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
260.04
ų
Cell a
12.8165
Å
Cell b
12.8165
Å
Cell c
12.8165
Å
α angle
160.60
°
β angle
158.16
°
γ angle
29.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3(ZnSi)4
K
3.00 · 27.3%
Zn
4.00 · 36.4%
Si
4.00 · 36.4%

Energy & Stability

Energy above hull
0.1113
eV/atom
Formation energy
0.0573
eV/atom
Corrected total energy
-29.4814
eV
Raw total energy
-29.4814
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.1537
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_136_spg12

Decomposition

KZn13 Si KSi

Computed at

2024-04-19 20:44:34.820373

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: agm009649507).

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 agm009649507
data_agm009649507
_cell_length_a     12.81653
_cell_length_b     12.81653
_cell_length_c     12.81653
_cell_angle_alpha  160.60047
_cell_angle_beta   158.15676
_cell_angle_gamma  29.37468
_cell_volume       260.03805
_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 0.14761 0.64761 0.50000 1.00000
  K2 K 0.85239 0.35239 0.50000 1.00000
  K3 K 0.00000 0.00000 0.00000 1.00000
  Zn1 Zn 0.74805 0.74805 0.00000 1.00000
  Zn2 Zn 0.40219 0.90219 0.50000 1.00000
  Zn3 Zn 0.59781 0.09781 0.50000 1.00000
  Zn4 Zn 0.25195 0.25195 0.00000 1.00000
  Si1 Si 0.69734 0.19734 0.50000 1.00000
  Si2 Si 0.54613 0.54613 0.00000 1.00000
  Si3 Si 0.45387 0.45387 0.00000 1.00000
  Si4 Si 0.30266 0.80266 0.50000 1.00000
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