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K2Ga7Au12

Alexandria ALEX

Alex-ID: agm005666702 · Space group: P-3 (#147)

Alexandria Database API

Basic Information

Formula
K2Ga7Au12
Alex-ID
agm005666702
Elements
3
Sites
21
Space group
P-3 (#147)
Crystal system
trigonal
Volume
428.31
ų
Cell a
4.5144
Å
Cell b
10.4695
Å
Cell c
10.4631
Å
α angle
119.99
°
β angle
90.02
°
γ angle
90.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2Ga7Au12
K
2.00 · 9.5%
Ga
7.00 · 33.3%
Au
12.00 · 57.1%

Energy & Stability

Energy above hull
0.0438
eV/atom
Formation energy
-0.2296
eV/atom
Corrected total energy
-67.5588
eV
Raw total energy
-67.5588
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.9662
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B7C12_16_spg147

Decomposition

GaAu2 KGa2Au3

Computed at

2023-06-22 08:39:09.636338

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: agm005666702).

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 agm005666702
data_agm005666702
_cell_length_a     4.51444
_cell_length_b     10.46950
_cell_length_c     10.46311
_cell_angle_alpha  119.99059
_cell_angle_beta   90.02321
_cell_angle_gamma  90.11374
_cell_volume       428.31291
_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 0.23677 0.33286 0.66645 1.00000
  K2 K 0.76323 0.66714 0.33355 1.00000
  Ga1 Ga 0.50000 0.00000 0.00000 1.00000
  Ga2 Ga 0.28943 0.89178 0.28407 1.00000
  Ga3 Ga 0.28898 0.39355 0.10915 1.00000
  Ga4 Ga 0.29178 0.71614 0.60735 1.00000
  Ga5 Ga 0.71057 0.10822 0.71593 1.00000
  Ga6 Ga 0.71102 0.60645 0.89085 1.00000
  Ga7 Ga 0.70822 0.28386 0.39265 1.00000
  Au1 Au 0.23896 0.61558 0.06209 1.00000
  Au2 Au 0.23733 0.44695 0.38487 1.00000
  Au3 Au 0.23795 0.93821 0.55347 1.00000
  Au4 Au 0.76104 0.38442 0.93791 1.00000
  Au5 Au 0.76267 0.55305 0.61513 1.00000
  Au6 Au 0.76205 0.06179 0.44653 1.00000
  Au7 Au 0.20210 0.12649 0.25666 1.00000
  Au8 Au 0.20484 0.13136 0.87408 1.00000
  Au9 Au 0.20555 0.74243 0.86919 1.00000
  Au10 Au 0.79790 0.87351 0.74334 1.00000
  Au11 Au 0.79516 0.86864 0.12592 1.00000
  Au12 Au 0.79445 0.25757 0.13081 1.00000
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