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CsKZnAu3

Alexandria ALEX

Alex-ID: agm005028992 · Space group: C2/c (#15)

Basic Information

Formula
CsKZnAu3
Alex-ID
agm005028992
Elements
4
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
425.72
ų
Cell a
8.0741
Å
Cell b
7.1041
Å
Cell c
8.3659
Å
α angle
64.88
°
β angle
85.14
°
γ angle
78.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsKZnAu3
Cs
2.00 · 16.7%
K
2.00 · 16.7%
Zn
2.00 · 16.7%
Au
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1601
eV/atom
Formation energy
-0.1636
eV/atom
Corrected total energy
-28.1008
eV
Raw total energy
-28.1008
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.7333
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3_54_spg15

Decomposition

KAu KZn2Au3 CsAu

Computed at

2022-07-05 22:18:05.930244

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: agm005028992).

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 agm005028992
data_agm005028992
_cell_length_a     8.07409
_cell_length_b     7.10414
_cell_length_c     8.36588
_cell_angle_alpha  64.87531
_cell_angle_beta   85.13975
_cell_angle_gamma  78.48952
_cell_volume       425.72288
_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 0.25000 0.26166 0.47668 1.00000
  Cs2 Cs 0.75000 0.73834 0.52332 1.00000
  K1 K 0.25000 0.57446 0.85108 1.00000
  K2 K 0.75000 0.42554 0.14892 1.00000
  Zn1 Zn 0.75000 0.00888 0.98225 1.00000
  Zn2 Zn 0.25000 0.99112 0.01775 1.00000
  Au1 Au 0.51804 0.90839 0.85190 1.00000
  Au2 Au 0.98196 0.23971 0.85190 1.00000
  Au3 Au 0.75000 0.18477 0.63046 1.00000
  Au4 Au 0.48196 0.09161 0.14810 1.00000
  Au5 Au 0.01804 0.76029 0.14810 1.00000
  Au6 Au 0.25000 0.81523 0.36954 1.00000
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