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K6InAu2

Alexandria ALEX

Alex-ID: agm005703409 · Space group: Immm (#71)

Basic Information

Formula
K6InAu2
Alex-ID
agm005703409
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
768.70
ų
Cell a
10.0345
Å
Cell b
10.0345
Å
Cell c
10.0345
Å
α angle
102.50
°
β angle
114.60
°
γ angle
111.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K6InAu2
K
12.00 · 66.7%
In
2.00 · 11.1%
Au
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0187
eV/atom
Formation energy
-0.1690
eV/atom
Corrected total energy
-34.9161
eV
Raw total energy
-34.9161
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0615
eV
DOS at Fermi level
6.0152
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_712_spg71

Decomposition

K2InAu K5Au3 K

Computed at

2023-07-08 07:48:41.719899

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: agm005703409).

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 agm005703409
data_agm005703409
_cell_length_a     10.03455
_cell_length_b     10.03455
_cell_length_c     10.03455
_cell_angle_alpha  102.50239
_cell_angle_beta   114.59953
_cell_angle_gamma  111.54588
_cell_volume       768.69727
_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 0.47303 0.29301 0.18001 1.00000
  K2 K 0.52697 0.70699 0.81999 1.00000
  K3 K 0.88700 0.70699 0.18001 1.00000
  K4 K 0.11300 0.29301 0.81999 1.00000
  K5 K 0.19037 0.74401 0.93438 1.00000
  K6 K 0.80963 0.25599 0.06562 1.00000
  K7 K 0.80963 0.74401 0.55364 1.00000
  K8 K 0.19037 0.25599 0.44636 1.00000
  K9 K 0.32588 0.97905 0.65317 1.00000
  K10 K 0.67412 0.02095 0.34683 1.00000
  K11 K 0.67412 0.32729 0.65317 1.00000
  K12 K 0.32588 0.67271 0.34683 1.00000
  In1 In 0.00000 0.50000 0.50000 1.00000
  In2 In 0.00000 0.00000 0.00000 1.00000
  Au1 Au 0.50000 0.38082 0.88082 1.00000
  Au2 Au 0.50000 0.61918 0.11918 1.00000
  Au3 Au 0.26697 1.00000 0.26697 1.00000
  Au4 Au 0.73303 0.00000 0.73303 1.00000
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