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K3Ag2Sn9

Alexandria ALEX

Alex-ID: agm003358905 · Space group: Immm (#71)

Basic Information

Formula
K3Ag2Sn9
Alex-ID
agm003358905
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
413.70
ų
Cell a
4.7971
Å
Cell b
9.6202
Å
Cell c
9.6202
Å
α angle
80.33
°
β angle
75.56
°
γ angle
75.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3Ag2Sn9
K
3.00 · 21.4%
Ag
2.00 · 14.3%
Sn
9.00 · 64.3%

Energy & Stability

Energy above hull
0.0536
eV/atom
Formation energy
-0.1262
eV/atom
Corrected total energy
-46.8020
eV
Raw total energy
-46.8020
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.0058
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C9_134_spg71

Decomposition

K4Sn9 K4Sn23 KAgSn3

Computed at

2022-02-04 16:05:07.281829

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: agm003358905).

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 agm003358905
data_agm003358905
_cell_length_a     4.79709
_cell_length_b     9.62020
_cell_length_c     9.62020
_cell_angle_alpha  80.32817
_cell_angle_beta   75.56250
_cell_angle_gamma  75.56250
_cell_volume       413.70408
_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 0.00000 0.00000 0.00000 1.00000
  K2 K 0.72905 0.27095 0.27095 1.00000
  K3 K 0.27095 0.72905 0.72905 1.00000
  Ag1 Ag 0.50000 0.36811 0.63189 1.00000
  Ag2 Ag 0.50000 0.63189 0.36811 1.00000
  Sn1 Sn 0.00000 0.50000 0.50000 1.00000
  Sn2 Sn 0.61807 0.04473 0.71912 1.00000
  Sn3 Sn 0.38193 0.95527 0.28088 1.00000
  Sn4 Sn 0.61807 0.71912 0.04473 1.00000
  Sn5 Sn 0.38193 0.28088 0.95527 1.00000
  Sn6 Sn 0.84768 0.85051 0.45412 1.00000
  Sn7 Sn 0.15232 0.14949 0.54588 1.00000
  Sn8 Sn 0.84768 0.45412 0.85051 1.00000
  Sn9 Sn 0.15232 0.54588 0.14949 1.00000
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