Navigation

HEAS Data Platform · Materials Science Database

KAg2Sn3

Alexandria ALEX

Alex-ID: agm005702437 · Space group: C2/m (#12)

Basic Information

Formula
KAg2Sn3
Alex-ID
agm005702437
Elements
3
Sites
18
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
493.35
ų
Cell a
4.7210
Å
Cell b
9.5631
Å
Cell c
11.8509
Å
α angle
107.34
°
β angle
90.00
°
γ angle
104.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KAg2Sn3
K
3.00 · 16.7%
Ag
6.00 · 33.3%
Sn
9.00 · 50.0%

Energy & Stability

Energy above hull
0.0581
eV/atom
Formation energy
-0.0878
eV/atom
Corrected total energy
-58.0206
eV
Raw total energy
-58.0206
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.5085
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_326_spg12

Decomposition

KAgSn3 Ag

Computed at

2023-08-19 00:45:02.848036

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: agm005702437).

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 agm005702437
data_agm005702437
_cell_length_a     4.72102
_cell_length_b     9.56315
_cell_length_c     11.85086
_cell_angle_alpha  107.34085
_cell_angle_beta   90.00000
_cell_angle_gamma  104.29025
_cell_volume       493.35132
_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 0.16073 0.32147 0.70484 1.00000
  K2 K 0.83927 0.67853 0.29516 1.00000
  K3 K 0.00000 0.00000 0.00000 1.00000
  Ag1 Ag 0.19671 0.39342 0.12267 1.00000
  Ag2 Ag 0.80329 0.60658 0.87733 1.00000
  Ag3 Ag 0.46571 0.93142 0.20903 1.00000
  Ag4 Ag 0.53429 0.06858 0.79097 1.00000
  Ag5 Ag 0.35390 0.70779 0.53163 1.00000
  Ag6 Ag 0.64610 0.29221 0.46837 1.00000
  Sn1 Sn 0.03753 0.07506 0.34995 1.00000
  Sn2 Sn 0.96247 0.92494 0.65005 1.00000
  Sn3 Sn 0.20627 0.41253 0.37111 1.00000
  Sn4 Sn 0.79373 0.58747 0.62889 1.00000
  Sn5 Sn 0.62365 0.24730 0.20031 1.00000
  Sn6 Sn 0.37635 0.75270 0.79969 1.00000
  Sn7 Sn 0.50000 0.00000 0.50000 1.00000
  Sn8 Sn 0.32154 0.64309 0.03000 1.00000
  Sn9 Sn 0.67846 0.35691 0.97000 1.00000
Get direct link