K(Ga2Au)2

Alexandria ALEX

Alex-ID: agm096677286 · Space group: Cm (#8)

Alexandria Database API

Basic Information

Formula

K(Ga2Au)2

Alex-ID

agm096677286

Elements

Sites

Space group

Cm (#8)

Crystal system

monoclinic

Volume

149.98

Å³

Cell a

4.4644

Cell b

6.1341

Cell c

6.3600

α angle

90.01

β angle

69.31

γ angle

68.56

Composition

Element Composition (atomic fraction)

Composition Info

Formula

K(Ga2Au)2

1.00 · 14.3%

4.00 · 57.1%

2.00 · 28.6%

Energy & Stability

Energy above hull

0.0267

eV/atom

Formation energy

-0.2357

eV/atom

Corrected total energy

-21.4238

Raw total energy

-21.4238

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

2.1671

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB2C4_168_spg1

Decomposition

KGa6Au K3(GaAu)4 Ga2Au

Computed at

2025-04-10 21:26:45

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: agm096677286).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm096677286
data_agm096677286
_cell_length_a     4.46441
_cell_length_b     6.13406
_cell_length_c     6.35998
_cell_angle_alpha  90.01356
_cell_angle_beta   69.31360
_cell_angle_gamma  68.55593
_cell_volume       149.97592
_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 0.07603 0.34942 0.07042 1.00000
  Ga1 Ga 0.57030 0.70607 0.72440 1.00000
  Ga2 Ga 0.26893 0.81616 0.21886 1.00000
  Ga3 Ga 0.87293 0.18952 0.63460 1.00000
  Ga4 Ga 0.27188 0.51738 0.51127 1.00000
  Au1 Au 0.88065 0.88016 0.92832 1.00000
  Au2 Au 0.55929 0.04129 0.41213 1.00000

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