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KSr5Zn3

Alexandria ALEX

Alex-ID: agm072475892 · Space group: P6/mmm (#191)

Basic Information

Formula
KSr5Zn3
Alex-ID
agm072475892
Elements
3
Sites
9
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
388.58
ų
Cell a
6.9306
Å
Cell b
6.9306
Å
Cell c
9.3413
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KSr5Zn3
K
1.00 · 11.1%
Sr
5.00 · 55.6%
Zn
3.00 · 33.3%

Energy & Stability

Energy above hull
0.1511
eV/atom
Formation energy
0.0183
eV/atom
Corrected total energy
-13.2201
eV
Raw total energy
-13.2201
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.0721
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_1064_spg191

Decomposition

Sr2Zn SrZn K

Computed at

2024-09-24 12:40:00.559379

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: agm072475892).

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 agm072475892
data_agm072475892
_cell_length_a     6.93061
_cell_length_b     6.93061
_cell_length_c     9.34129
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       388.57977
_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 0.00000 0.00000 0.00000 1.00000
  Sr1 Sr 0.00000 0.00000 0.50000 1.00000
  Sr2 Sr 0.66667 0.33333 0.77178 1.00000
  Sr3 Sr 0.33333 0.66667 0.22822 1.00000
  Sr4 Sr 0.33333 0.66667 0.77178 1.00000
  Sr5 Sr 0.66667 0.33333 0.22822 1.00000
  Zn1 Zn 0.50000 0.50000 0.50000 1.00000
  Zn2 Zn 0.50000 0.00000 0.50000 1.00000
  Zn3 Zn 0.00000 0.50000 0.50000 1.00000
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