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K(SrAu3)2

Alexandria ALEX

Alex-ID: agm003504337 · Space group: Immm (#71)

Basic Information

Formula
K(SrAu3)2
Alex-ID
agm003504337
Elements
3
Sites
9
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
261.20
ų
Cell a
4.2031
Å
Cell b
8.6538
Å
Cell c
8.6538
Å
α angle
59.82
°
β angle
75.95
°
γ angle
75.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K(SrAu3)2
K
1.00 · 11.1%
Sr
2.00 · 22.2%
Au
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1062
eV/atom
Formation energy
-0.4880
eV/atom
Corrected total energy
-28.5375
eV
Raw total energy
-28.5375
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.9134
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_636_spg71

Decomposition

KAu2 SrAu2

Computed at

2022-02-27 21:22:29.130755

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: agm003504337).

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 agm003504337
data_agm003504337
_cell_length_a     4.20307
_cell_length_b     8.65377
_cell_length_c     8.65377
_cell_angle_alpha  59.82304
_cell_angle_beta   75.94541
_cell_angle_gamma  75.94541
_cell_volume       261.20400
_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 0.50000 0.50000 0.50000 1.00000
  Sr1 Sr 0.35825 0.14175 0.14175 1.00000
  Sr2 Sr 0.64175 0.85825 0.85825 1.00000
  Au1 Au 0.18355 0.54788 0.08502 1.00000
  Au2 Au 0.81645 0.45212 0.91498 1.00000
  Au3 Au 0.81645 0.91498 0.45212 1.00000
  Au4 Au 0.00000 0.17401 0.82599 1.00000
  Au5 Au 0.00000 0.82599 0.17401 1.00000
  Au6 Au 0.18355 0.08502 0.54788 1.00000
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