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K5Zn7

Alexandria ALEX

Alex-ID: agm024943763 · Space group: C2/m (#12)

Basic Information

Formula
K5Zn7
Alex-ID
agm024943763
Elements
2
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
422.36
ų
Cell a
8.7172
Å
Cell b
8.7172
Å
Cell c
9.9682
Å
α angle
68.97
°
β angle
111.03
°
γ angle
142.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K5Zn7
K
5.00 · 41.7%
Zn
7.00 · 58.3%

Energy & Stability

Energy above hull
0.1361
eV/atom
Formation energy
0.1047
eV/atom
Corrected total energy
-13.2019
eV
Raw total energy
-13.2019
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.2028
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A5B7_775_spg12

Decomposition

KZn13 K

Computed at

2025-05-16 18:20:48

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: agm024943763).

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 agm024943763
data_agm024943763
_cell_length_a     8.71718
_cell_length_b     8.71718
_cell_length_c     9.96822
_cell_angle_alpha  68.96528
_cell_angle_beta   111.03472
_cell_angle_gamma  142.95646
_cell_volume       422.36394
_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
  K2 K 0.86226 0.13774 0.54708 1.00000
  K3 K 0.13774 0.86226 0.45292 1.00000
  K4 K 0.69412 0.30588 0.09151 1.00000
  K5 K 0.30588 0.69412 0.90849 1.00000
  Zn1 Zn 0.50000 0.50000 0.50000 1.00000
  Zn2 Zn 0.46673 0.53327 0.75139 1.00000
  Zn3 Zn 0.32074 0.14433 0.73457 1.00000
  Zn4 Zn 0.85567 0.67926 0.73457 1.00000
  Zn5 Zn 0.53327 0.46673 0.24861 1.00000
  Zn6 Zn 0.14433 0.32074 0.26543 1.00000
  Zn7 Zn 0.67926 0.85567 0.26543 1.00000
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