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KSn5Au3

Alexandria ALEX

Alex-ID: agm005948628 · Space group: Cmcm (#63)

Basic Information

Formula
KSn5Au3
Alex-ID
agm005948628
Elements
3
Sites
18
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
506.23
ų
Cell a
4.4476
Å
Cell b
7.9980
Å
Cell c
14.8155
Å
α angle
90.00
°
β angle
90.00
°
γ angle
106.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KSn5Au3
K
2.00 · 11.1%
Sn
10.00 · 55.6%
Au
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0962
eV/atom
Formation energy
-0.1561
eV/atom
Corrected total energy
-64.7068
eV
Raw total energy
-64.7068
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0645
eV
DOS at Fermi level
6.4035
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_42_spg63

Decomposition

K(Sn3Au2)2 KSn3Au

Computed at

2023-07-31 22:45:11.102669

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: agm005948628).

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 agm005948628
data_agm005948628
_cell_length_a     4.44758
_cell_length_b     7.99796
_cell_length_c     14.81546
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  106.14354
_cell_volume       506.22767
_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 0.83363 0.66727 0.75000 1.00000
  K2 K 0.16637 0.33273 0.25000 1.00000
  Sn1 Sn 0.80454 0.60909 0.42582 1.00000
  Sn2 Sn 0.19546 0.39091 0.92582 1.00000
  Sn3 Sn 0.00000 0.00000 0.50000 1.00000
  Sn4 Sn 0.00000 0.00000 0.00000 1.00000
  Sn5 Sn 0.46469 0.92938 0.14735 1.00000
  Sn6 Sn 0.53531 0.07062 0.85265 1.00000
  Sn7 Sn 0.53531 0.07062 0.64735 1.00000
  Sn8 Sn 0.80454 0.60909 0.07418 1.00000
  Sn9 Sn 0.19546 0.39091 0.57418 1.00000
  Sn10 Sn 0.46469 0.92938 0.35265 1.00000
  Au1 Au 0.37277 0.74554 0.96348 1.00000
  Au2 Au 0.87380 0.74761 0.25000 1.00000
  Au3 Au 0.37277 0.74554 0.53652 1.00000
  Au4 Au 0.62723 0.25446 0.46348 1.00000
  Au5 Au 0.12620 0.25239 0.75000 1.00000
  Au6 Au 0.62723 0.25446 0.03652 1.00000
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