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K(GeAu2)6

Alexandria ALEX

Alex-ID: agm006118931 · Space group: R-3 (#148)

Basic Information

Formula
K(GeAu2)6
Alex-ID
agm006118931
Elements
3
Sites
19
Space group
R-3 (#148)
Crystal system
trigonal
Volume
424.97
ų
Cell a
6.7751
Å
Cell b
8.8051
Å
Cell c
8.8051
Å
α angle
66.34
°
β angle
75.14
°
γ angle
104.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K(GeAu2)6
K
1.00 · 5.3%
Ge
6.00 · 31.6%
Au
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0911
eV/atom
Formation energy
0.0205
eV/atom
Corrected total energy
-67.7461
eV
Raw total energy
-67.7461
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.7836
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C12_244_spg148

Decomposition

KAu5 Au Ge

Computed at

2023-08-25 20:58:34.062059

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: agm006118931).

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 agm006118931
data_agm006118931
_cell_length_a     6.77509
_cell_length_b     8.80506
_cell_length_c     8.80506
_cell_angle_alpha  66.33867
_cell_angle_beta   75.13867
_cell_angle_gamma  104.86136
_cell_volume       424.96881
_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
  K1 K 0.00000 0.00000 0.00000 1.00000
  Ge1 Ge 0.49922 0.56100 0.15009 1.00000
  Ge2 Ge 0.06177 0.71108 0.43901 1.00000
  Ge3 Ge 0.35069 0.84991 0.71108 1.00000
  Ge4 Ge 0.50078 0.43900 0.84991 1.00000
  Ge5 Ge 0.93823 0.28892 0.56099 1.00000
  Ge6 Ge 0.64931 0.15009 0.28892 1.00000
  Au1 Au 0.45312 0.79442 0.43123 1.00000
  Au2 Au 0.65871 0.77435 0.79442 1.00000
  Au3 Au 0.88436 0.43123 0.77435 1.00000
  Au4 Au 0.54688 0.20558 0.56877 1.00000
  Au5 Au 0.34129 0.22565 0.20558 1.00000
  Au6 Au 0.11564 0.56877 0.22565 1.00000
  Au7 Au 0.29202 0.40135 0.65451 1.00000
  Au8 Au 0.05348 0.34549 0.05586 1.00000
  Au9 Au 0.10933 0.05586 0.59865 1.00000
  Au10 Au 0.70798 0.59865 0.34549 1.00000
  Au11 Au 0.94652 0.65451 0.94414 1.00000
  Au12 Au 0.89067 0.94414 0.40135 1.00000
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