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K3Au2

Alexandria ALEX

Alex-ID: agm007889299 · Space group: Pnma (#62)

Basic Information

Formula
K3Au2
Alex-ID
agm007889299
Elements
2
Sites
20
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
778.70
ų
Cell a
4.7209
Å
Cell b
12.6259
Å
Cell c
13.0642
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3Au2
K
12.00 · 60.0%
Au
8.00 · 40.0%

Energy & Stability

Energy above hull
0.0411
eV/atom
Formation energy
-0.2384
eV/atom
Corrected total energy
-44.2129
eV
Raw total energy
-44.2129
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0175
eV
DOS at Fermi level
11.9890
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A2B3_3342_spg62

Decomposition

KAu K5Au3

Computed at

2024-05-04 07:31:16.256334

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: agm007889299).

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 agm007889299
data_agm007889299
_cell_length_a     4.72087
_cell_length_b     12.62594
_cell_length_c     13.06416
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       778.69505
_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 0.25000 0.62440 0.04381 1.00000
  K2 K 0.25000 0.87560 0.54381 1.00000
  K3 K 0.75000 0.37560 0.95619 1.00000
  K4 K 0.75000 0.12440 0.45619 1.00000
  K5 K 0.75000 0.05377 0.11600 1.00000
  K6 K 0.75000 0.44623 0.61600 1.00000
  K7 K 0.25000 0.94623 0.88400 1.00000
  K8 K 0.25000 0.55377 0.38400 1.00000
  K9 K 0.25000 0.30096 0.23158 1.00000
  K10 K 0.25000 0.19904 0.73158 1.00000
  K11 K 0.75000 0.69904 0.76842 1.00000
  K12 K 0.75000 0.80096 0.26842 1.00000
  Au1 Au 0.25000 0.19217 0.99314 1.00000
  Au2 Au 0.25000 0.30783 0.49314 1.00000
  Au3 Au 0.75000 0.80783 0.00686 1.00000
  Au4 Au 0.75000 0.69217 0.50686 1.00000
  Au5 Au 0.75000 0.50798 0.19617 1.00000
  Au6 Au 0.75000 0.99202 0.69617 1.00000
  Au7 Au 0.25000 0.49202 0.80383 1.00000
  Au8 Au 0.25000 0.00798 0.30383 1.00000
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