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KGaSn

Alexandria ALEX

Alex-ID: agm003084751 · Space group: P-1 (#2)

Basic Information

Formula
KGaSn
Alex-ID
agm003084751
Elements
3
Sites
6
Space group
P-1 (#2)
Crystal system
triclinic
Volume
186.42
ų
Cell a
6.7249
Å
Cell b
6.7602
Å
Cell c
4.5537
Å
α angle
69.65
°
β angle
73.87
°
γ angle
85.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KGaSn
K
2.00 · 33.3%
Sn
2.00 · 33.3%
Ga
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1313
eV/atom
Formation energy
-0.0964
eV/atom
Corrected total energy
-16.8473
eV
Raw total energy
-16.8473
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1439
eV
DOS at Fermi level
1.2532
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_8778_spg69

Decomposition

K3Ga13 K4Sn9 KSn

Computed at

2023-03-26 01:35:40.201840

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: agm003084751).

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 agm003084751
data_agm003084751
_cell_length_a     6.72491
_cell_length_b     6.76019
_cell_length_c     4.55367
_cell_angle_alpha  69.64546
_cell_angle_beta   73.86899
_cell_angle_gamma  85.38717
_cell_volume       186.41923
_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 0.31672 0.61113 0.78270 1.00000
  K2 K 0.32418 0.16068 0.50319 1.00000
  Sn1 Sn 0.67241 0.88618 0.96059 1.00000
  Sn2 Sn 0.96878 0.88641 0.32464 1.00000
  Ga1 Ga 0.82903 0.29609 0.93553 1.00000
  Ga2 Ga 0.81187 0.47661 0.35015 1.00000
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