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Cs2K3Au

Alexandria ALEX

Alex-ID: agm005679224 · Space group: Cmcm (#63)

Basic Information

Formula
Cs2K3Au
Alex-ID
agm005679224
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
764.74
ų
Cell a
9.5744
Å
Cell b
9.5744
Å
Cell c
8.5605
Å
α angle
90.00
°
β angle
90.00
°
γ angle
77.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2K3Au
Cs
4.00 · 33.3%
K
6.00 · 50.0%
Au
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0647
eV/atom
Formation energy
-0.0558
eV/atom
Corrected total energy
-17.2637
eV
Raw total energy
-17.2637
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0112
eV
DOS at Fermi level
7.6030
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_72_spg63

Decomposition

CsK2 Cs6Au K5Au3

Computed at

2023-09-02 23:10:13.419995

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: agm005679224).

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 agm005679224
data_agm005679224
_cell_length_a     9.57445
_cell_length_b     9.57445
_cell_length_c     8.56052
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  77.03669
_cell_volume       764.74328
_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 0.90574 0.53197 0.75000 1.00000
  Cs2 Cs 0.46803 0.09426 0.25000 1.00000
  Cs3 Cs 0.09426 0.46803 0.25000 1.00000
  Cs4 Cs 0.53197 0.90574 0.75000 1.00000
  K1 K 0.84741 0.15259 0.00000 1.00000
  K2 K 0.84741 0.15259 0.50000 1.00000
  K3 K 0.60529 0.60529 0.25000 1.00000
  K4 K 0.39471 0.39471 0.75000 1.00000
  K5 K 0.15259 0.84741 0.50000 1.00000
  K6 K 0.15259 0.84741 0.00000 1.00000
  Au1 Au 0.84971 0.84971 0.25000 1.00000
  Au2 Au 0.15029 0.15029 0.75000 1.00000
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