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KSrZn

Alexandria ALEX

Alex-ID: agm013259249 · Space group: R-3m (#166)

Basic Information

Formula
KSrZn
Alex-ID
agm013259249
Elements
3
Sites
6
Space group
R-3m (#166)
Crystal system
trigonal
Volume
283.01
ų
Cell a
15.8284
Å
Cell b
15.8284
Å
Cell c
15.8284
Å
α angle
16.62
°
β angle
16.62
°
γ angle
16.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KSrZn
K
2.00 · 33.3%
Sr
2.00 · 33.3%
Zn
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0172
eV/atom
Formation energy
-0.1155
eV/atom
Corrected total energy
-8.8329
eV
Raw total energy
-8.8329
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0175
eV
DOS at Fermi level
6.3822
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_38_spg166

Decomposition

SrZn K

Computed at

2025-01-02 15:37:48

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: agm013259249).

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 agm013259249
data_agm013259249
_cell_length_a     15.82838
_cell_length_b     15.82838
_cell_length_c     15.82838
_cell_angle_alpha  16.62247
_cell_angle_beta   16.62247
_cell_angle_gamma  16.62247
_cell_volume       283.01036
_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 0.29106 0.29106 0.29106 1.00000
  K2 K 0.70894 0.70894 0.70894 1.00000
  Sr1 Sr 0.54286 0.54286 0.54286 1.00000
  Sr2 Sr 0.45714 0.45714 0.45714 1.00000
  Zn1 Zn 0.16675 0.16675 0.16675 1.00000
  Zn2 Zn 0.83325 0.83325 0.83325 1.00000
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