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KAgSn3

Alexandria ALEX

Alex-ID: agm013206563 · Space group: Cmcm (#63)

Basic Information

Formula
KAgSn3
Alex-ID
agm013206563
Elements
3
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
295.18
ų
Cell a
7.0953
Å
Cell b
6.8576
Å
Cell c
7.0985
Å
α angle
90.00
°
β angle
121.28
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KAgSn3
K
2.00 · 20.0%
Ag
2.00 · 20.0%
Sn
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0135
eV/atom
Formation energy
-0.1616
eV/atom
Corrected total energy
-33.5395
eV
Raw total energy
-33.5395
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1271
eV
DOS at Fermi level
2.5270
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_274_spg63

Decomposition

KAgSn3

Computed at

2025-01-02 14:58:08

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: agm013206563).

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 agm013206563
data_agm013206563
_cell_length_a     7.09527
_cell_length_b     6.85760
_cell_length_c     7.09853
_cell_angle_alpha  90.00000
_cell_angle_beta   121.28093
_cell_angle_gamma  90.00000
_cell_volume       295.18135
_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 0.24761 0.25000 0.25356 1.00000
  K2 K 0.75239 0.75000 0.74644 1.00000
  Ag1 Ag 0.36805 0.75000 0.13173 1.00000
  Ag2 Ag 0.63195 0.25000 0.86827 1.00000
  Sn1 Sn 0.14233 0.75000 0.35596 1.00000
  Sn2 Sn 0.85767 0.25000 0.64404 1.00000
  Sn3 Sn 0.25857 0.99956 0.75815 1.00000
  Sn4 Sn 0.25857 0.50044 0.75815 1.00000
  Sn5 Sn 0.74143 0.49956 0.24185 1.00000
  Sn6 Sn 0.74143 0.00044 0.24185 1.00000
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