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K3(ZnPt2)2

Alexandria ALEX

Alex-ID: agm005674876 · Space group: C2/m (#12)

Basic Information

Formula
K3(ZnPt2)2
Alex-ID
agm005674876
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
227.65
ų
Cell a
4.3635
Å
Cell b
6.4364
Å
Cell c
9.5723
Å
α angle
64.74
°
β angle
76.83
°
γ angle
70.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3(ZnPt2)2
K
3.00 · 33.3%
Zn
2.00 · 22.2%
Pt
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0446
eV/atom
Formation energy
-0.2754
eV/atom
Corrected total energy
-32.6939
eV
Raw total energy
-32.6939
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.0721
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_43_spg12

Decomposition

ZnPt K KPt2

Computed at

2023-06-27 06:18:26.046643

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: agm005674876).

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 agm005674876
data_agm005674876
_cell_length_a     4.36355
_cell_length_b     6.43641
_cell_length_c     9.57228
_cell_angle_alpha  64.74250
_cell_angle_beta   76.82536
_cell_angle_gamma  70.18575
_cell_volume       227.64791
_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 0.63458 0.10064 0.63018 1.00000
  K2 K 0.00000 0.00000 0.00000 1.00000
  K3 K 0.36542 0.89936 0.36982 1.00000
  Zn1 Zn 0.66034 0.45156 0.22778 1.00000
  Zn2 Zn 0.33966 0.54844 0.77222 1.00000
  Pt1 Pt 0.23274 0.45329 0.08123 1.00000
  Pt2 Pt 0.92037 0.52901 0.63023 1.00000
  Pt3 Pt 0.07963 0.47099 0.36977 1.00000
  Pt4 Pt 0.76726 0.54671 0.91877 1.00000
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