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K3Au

Alexandria ALEX

Alex-ID: agm070905955 · Space group: P4_332 (#212)

Basic Information

Formula
K3Au
Alex-ID
agm070905955
Elements
2
Sites
16
Space group
P4_332 (#212)
Crystal system
cubic
Volume
1,354.77
ų
Cell a
11.0651
Å
Cell b
11.0651
Å
Cell c
11.0651
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3Au
K
12.00 · 75.0%
Au
4.00 · 25.0%

Energy & Stability

Energy above hull
0.3107
eV/atom
Formation energy
0.1336
eV/atom
Corrected total energy
-24.1983
eV
Raw total energy
-24.1983
eV

Electronic Structure

Indirect band gap
0.0349
eV
Direct band gap
0.0869
eV
DOS at Fermi level
9.1929
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_1356_spg62

Decomposition

K5Au3 K

Computed at

2024-08-17 06:28:30.151689

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: agm070905955).

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 agm070905955
data_agm070905955
_cell_length_a     11.06510
_cell_length_b     11.06510
_cell_length_c     11.06510
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1354.77047
_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 0.62500 0.17510 0.07490 1.00000
  K2 K 0.87500 0.82490 0.57490 1.00000
  K3 K 0.37500 0.67510 0.42510 1.00000
  K4 K 0.12500 0.32490 0.92510 1.00000
  K5 K 0.07490 0.62500 0.17510 1.00000
  K6 K 0.57490 0.87500 0.82490 1.00000
  K7 K 0.42510 0.37500 0.67510 1.00000
  K8 K 0.92510 0.12500 0.32490 1.00000
  K9 K 0.17510 0.07490 0.62500 1.00000
  K10 K 0.82490 0.57490 0.87500 1.00000
  K11 K 0.67510 0.42510 0.37500 1.00000
  K12 K 0.32490 0.92510 0.12500 1.00000
  Au1 Au 0.12500 0.12500 0.12500 1.00000
  Au2 Au 0.37500 0.87500 0.62500 1.00000
  Au3 Au 0.87500 0.62500 0.37500 1.00000
  Au4 Au 0.62500 0.37500 0.87500 1.00000
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