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KSn3Au

Alexandria ALEX

Alex-ID: agm014897219 · Space group: Cmcm (#63)

Basic Information

Formula
KSn3Au
Alex-ID
agm014897219
Elements
3
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
292.88
ų
Cell a
6.9274
Å
Cell b
6.9540
Å
Cell c
6.9288
Å
α angle
90.00
°
β angle
118.67
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KSn3Au
K
2.00 · 20.0%
Sn
6.00 · 60.0%
Au
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0115
eV/atom
Formation energy
-0.2650
eV/atom
Corrected total energy
-35.4265
eV
Raw total energy
-35.4265
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0335
eV
DOS at Fermi level
3.8598
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_4824_spg63

Decomposition

KSn3Au

Computed at

2024-12-05 09:36:12

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: agm014897219).

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 agm014897219
data_agm014897219
_cell_length_a     6.92745
_cell_length_b     6.95403
_cell_length_c     6.92882
_cell_angle_alpha  90.00000
_cell_angle_beta   118.66534
_cell_angle_gamma  90.00000
_cell_volume       292.87702
_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 0.24658 0.25000 0.25292 1.00000
  K2 K 0.75342 0.75000 0.74708 1.00000
  Sn1 Sn 0.14386 0.75000 0.35614 1.00000
  Sn2 Sn 0.85614 0.25000 0.64386 1.00000
  Sn3 Sn 0.26132 0.00004 0.76109 1.00000
  Sn4 Sn 0.26132 0.49996 0.76109 1.00000
  Sn5 Sn 0.73868 0.50004 0.23891 1.00000
  Sn6 Sn 0.73868 0.99996 0.23891 1.00000
  Au1 Au 0.37339 0.75000 0.12589 1.00000
  Au2 Au 0.62661 0.25000 0.87411 1.00000
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