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KAsAu

Alexandria ALEX

Alex-ID: agm005606929 · Space group: Immm (#71)

Alexandria Database API

Basic Information

Formula
KAsAu
Alex-ID
agm005606929
Elements
3
Sites
6
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
175.69
ų
Cell a
4.6921
Å
Cell b
6.7700
Å
Cell c
6.7700
Å
α angle
63.45
°
β angle
69.72
°
γ angle
69.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KAsAu
K
2.00 · 33.3%
As
2.00 · 33.3%
Au
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0981
eV/atom
Formation energy
-0.3453
eV/atom
Corrected total energy
-20.1300
eV
Raw total energy
-20.1300
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0678
eV
DOS at Fermi level
1.7387
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_10101_spg12

Decomposition

K3As11 K2As2Au3 K3As2Au3

Computed at

2023-06-17 17:04:29.852005

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: agm005606929).

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 agm005606929
data_agm005606929
_cell_length_a     4.69207
_cell_length_b     6.76997
_cell_length_c     6.76997
_cell_angle_alpha  63.45367
_cell_angle_beta   69.72443
_cell_angle_gamma  69.72440
_cell_volume       175.68701
_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 0.74179 0.25821 0.25821 1.00000
  K2 K 0.25821 0.74179 0.74179 1.00000
  As1 As 0.50000 0.82361 0.17639 1.00000
  As2 As 0.50000 0.17639 0.82361 1.00000
  Au1 Au 0.00000 0.29177 0.70823 1.00000
  Au2 Au 1.00000 0.70823 0.29177 1.00000
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