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KAu2

Alexandria ALEX

Alex-ID: agm005455159 · Space group: Immm (#71)

Basic Information

Formula
KAu2
Alex-ID
agm005455159
Elements
2
Sites
6
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
149.14
ų
Cell a
6.2502
Å
Cell b
6.2502
Å
Cell c
9.2317
Å
α angle
68.29
°
β angle
68.29
°
γ angle
26.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KAu2
K
2.00 · 33.3%
Au
4.00 · 66.7%

Energy & Stability

Energy above hull
0.1568
eV/atom
Formation energy
-0.1551
eV/atom
Corrected total energy
-16.2444
eV
Raw total energy
-16.2444
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0544
eV
DOS at Fermi level
0.6614
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_1312_spg71

Decomposition

KAu2

Computed at

2023-03-21 08:14:54.605942

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: agm005455159).

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 agm005455159
data_agm005455159
_cell_length_a     6.25019
_cell_length_b     6.25019
_cell_length_c     9.23165
_cell_angle_alpha  68.29235
_cell_angle_beta   68.29235
_cell_angle_gamma  26.55714
_cell_volume       149.13847
_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 0.50013 0.50013 0.25020 1.00000
  K2 K 0.49987 0.49987 0.74980 1.00000
  Au1 Au 0.20403 0.20403 0.89810 1.00000
  Au2 Au 0.79597 0.79597 0.10190 1.00000
  Au3 Au 0.20445 0.20445 0.39774 1.00000
  Au4 Au 0.79555 0.79555 0.60226 1.00000
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