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CsK14Au

Alexandria ALEX

Alex-ID: agm005753198 · Space group: Amm2 (#38)

Basic Information

Formula
CsK14Au
Alex-ID
agm005753198
Elements
3
Sites
16
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
1,117.03
ų
Cell a
9.6162
Å
Cell b
9.6162
Å
Cell c
12.2887
Å
α angle
90.00
°
β angle
90.00
°
γ angle
100.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsK14Au
Cs
1.00 · 6.3%
K
14.00 · 87.5%
Au
1.00 · 6.3%

Energy & Stability

Energy above hull
0.0383
eV/atom
Formation energy
-0.0066
eV/atom
Corrected total energy
-19.6693
eV
Raw total energy
-19.6693
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0165
eV
DOS at Fermi level
12.4938
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC14_4_spg38

Decomposition

CsK2 K5Au3 K

Computed at

2023-07-18 19:57:04.752278

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: agm005753198).

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 agm005753198
data_agm005753198
_cell_length_a     9.61617
_cell_length_b     9.61617
_cell_length_c     12.28868
_cell_angle_alpha  89.99999
_cell_angle_beta   90.00000
_cell_angle_gamma  100.57848
_cell_volume       1117.03096
_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 0.11684 0.88316 0.50000 1.00000
  K1 K 0.11089 0.88911 1.00000 1.00000
  K2 K 0.60713 0.39287 1.00000 1.00000
  K3 K 0.11554 0.38152 0.50000 1.00000
  K4 K 0.09219 0.37768 1.00000 1.00000
  K5 K 0.61848 0.88446 0.50000 1.00000
  K6 K 0.62232 0.90781 1.00000 1.00000
  K7 K 0.45226 0.19928 0.68734 1.00000
  K8 K 0.45226 0.19928 0.31266 1.00000
  K9 K 0.80072 0.54774 0.68734 1.00000
  K10 K 0.80072 0.54774 0.31266 1.00000
  K11 K 0.35105 0.64895 0.76412 1.00000
  K12 K 0.35105 0.64895 0.23588 1.00000
  K13 K 0.87887 0.12113 0.73802 1.00000
  K14 K 0.87887 0.12113 0.26198 1.00000
  Au1 Au 0.75079 0.24921 0.50000 1.00000
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