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CsKGaAu

Alexandria ALEX

Alex-ID: agm005189891 · Space group: R3m (#160)

Basic Information

Formula
CsKGaAu
Alex-ID
agm005189891
Elements
4
Sites
4
Space group
R3m (#160)
Crystal system
trigonal
Volume
175.69
ų
Cell a
4.6297
Å
Cell b
4.6297
Å
Cell c
9.9207
Å
α angle
89.67
°
β angle
103.43
°
γ angle
120.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsKGaAu
Cs
1.00 · 25.0%
K
1.00 · 25.0%
Ga
1.00 · 25.0%
Au
1.00 · 25.0%

Energy & Stability

Energy above hull
0.0478
eV/atom
Formation energy
-0.1989
eV/atom
Corrected total energy
-9.0611
eV
Raw total energy
-9.0611
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0327
eV
DOS at Fermi level
2.4134
Total magnetisation
0.0008
μB

Additional Information

Prototype ID

ABCD_1534_spg160

Decomposition

K5Au3 K3Ga2Au3 Cs2Au Cs8Ga11

Computed at

2022-08-07 13:52:13.877246

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: agm005189891).

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 agm005189891
data_agm005189891
_cell_length_a     4.62969
_cell_length_b     4.62969
_cell_length_c     9.92073
_cell_angle_alpha  89.67040
_cell_angle_beta   103.43271
_cell_angle_gamma  120.96645
_cell_volume       175.68743
_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 0.35378 0.04007 0.39385 1.00000
  K1 K 0.00583 0.86748 0.87331 1.00000
  Ga1 Ga 0.50075 0.61435 0.11511 1.00000
  Au1 Au 0.83175 0.28252 0.11427 1.00000
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