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K3AgSn4

Alexandria ALEX

Alex-ID: agm006089455 · Space group: Pmmn (#59)

Basic Information

Formula
K3AgSn4
Alex-ID
agm006089455
Elements
3
Sites
16
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
586.88
ų
Cell a
6.7060
Å
Cell b
6.8010
Å
Cell c
12.8681
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3AgSn4
K
6.00 · 37.5%
Sn
8.00 · 50.0%
Ag
2.00 · 12.5%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.2752
eV/atom
Corrected total energy
-48.7419
eV
Raw total energy
-48.7419
eV

Electronic Structure

Indirect band gap
0.6564
eV
Direct band gap
0.7717
eV
DOS at Fermi level
-0.2122
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_112_spg59

Decomposition

K3AgSn4

Computed at

2023-09-27 04:29:14.868761

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: agm006089455).

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 agm006089455
data_agm006089455
_cell_length_a     6.70599
_cell_length_b     6.80099
_cell_length_c     12.86813
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       586.88207
_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 0.54935 0.00000 0.00000 1.00000
  K2 K 0.45065 0.50000 0.50000 1.00000
  K3 K 0.82381 0.50000 0.74819 1.00000
  K4 K 0.82381 0.50000 0.25181 1.00000
  K5 K 0.17619 0.00000 0.75181 1.00000
  K6 K 0.17619 0.00000 0.24819 1.00000
  Sn1 Sn 0.32397 0.50000 0.87888 1.00000
  Sn2 Sn 0.32397 0.50000 0.12112 1.00000
  Sn3 Sn 0.03685 0.25928 0.00000 1.00000
  Sn4 Sn 0.03685 0.74072 0.00000 1.00000
  Sn5 Sn 0.96315 0.75928 0.50000 1.00000
  Sn6 Sn 0.96315 0.24072 0.50000 1.00000
  Sn7 Sn 0.67603 0.00000 0.37888 1.00000
  Sn8 Sn 0.67603 0.00000 0.62112 1.00000
  Ag1 Ag 0.68375 0.50000 0.00000 1.00000
  Ag2 Ag 0.31625 0.00000 0.50000 1.00000
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