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CsK2(ZnAu)2

Alexandria ALEX

Alex-ID: agm022777828 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
CsK2(ZnAu)2
Alex-ID
agm022777828
Elements
4
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
256.96
ų
Cell a
4.5650
Å
Cell b
4.5650
Å
Cell c
14.4712
Å
α angle
80.85
°
β angle
99.15
°
γ angle
119.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsK2(ZnAu)2
Cs
1.00 · 14.3%
K
2.00 · 28.6%
Zn
2.00 · 28.6%
Au
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0337
eV/atom
Formation energy
-0.1929
eV/atom
Corrected total energy
-13.5221
eV
Raw total energy
-13.5221
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.4745
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_139_spg166

Decomposition

K5Au3 Cs6Au Cs2Au KZn2Au

Computed at

2025-04-18 02:48:15

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: agm022777828).

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 agm022777828
data_agm022777828
_cell_length_a     4.56499
_cell_length_b     4.56499
_cell_length_c     14.47118
_cell_angle_alpha  80.84779
_cell_angle_beta   99.15221
_cell_angle_gamma  119.90459
_cell_volume       256.96383
_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
  Cs1 Cs 0.00000 0.00000 0.00000 1.00000
  K1 K 0.11947 0.88053 0.35973 1.00000
  K2 K 0.88053 0.11947 0.64027 1.00000
  Zn1 Zn 0.73301 0.26699 0.19974 1.00000
  Zn2 Zn 0.26699 0.73301 0.80026 1.00000
  Au1 Au 0.60066 0.39934 0.79998 1.00000
  Au2 Au 0.39934 0.60066 0.20002 1.00000
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