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K3Ga2Sn9

Alexandria ALEX

Alex-ID: agm005633332 · Space group: Immm (#71)

Basic Information

Formula
K3Ga2Sn9
Alex-ID
agm005633332
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
419.95
ų
Cell a
5.0347
Å
Cell b
9.4974
Å
Cell c
9.4974
Å
α angle
80.41
°
β angle
74.63
°
γ angle
74.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3Ga2Sn9
K
3.00 · 21.4%
Ga
2.00 · 14.3%
Sn
9.00 · 64.3%

Energy & Stability

Energy above hull
0.0489
eV/atom
Formation energy
-0.1224
eV/atom
Corrected total energy
-47.1045
eV
Raw total energy
-47.1045
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.9240
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C9_128_spg71

Decomposition

K4Sn23 K2Ga5Sn3 K4Sn9

Computed at

2023-06-14 05:31:01.706297

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: agm005633332).

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 agm005633332
data_agm005633332
_cell_length_a     5.03465
_cell_length_b     9.49744
_cell_length_c     9.49744
_cell_angle_alpha  80.40801
_cell_angle_beta   74.62988
_cell_angle_gamma  74.62989
_cell_volume       419.95350
_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 0.71282 0.28718 0.28718 1.00000
  K3 K 0.28718 0.71282 0.71282 1.00000
  Ga1 Ga 0.50000 0.34409 0.65591 1.00000
  Ga2 Ga 0.50000 0.65591 0.34409 1.00000
  Sn1 Sn 0.00000 0.50000 0.50000 1.00000
  Sn2 Sn 0.62940 0.01828 0.72291 1.00000
  Sn3 Sn 0.37060 0.98172 0.27709 1.00000
  Sn4 Sn 0.62940 0.72291 0.01828 1.00000
  Sn5 Sn 0.37060 0.27709 0.98172 1.00000
  Sn6 Sn 0.85405 0.85875 0.43315 1.00000
  Sn7 Sn 0.14595 0.14125 0.56685 1.00000
  Sn8 Sn 0.85405 0.43315 0.85875 1.00000
  Sn9 Sn 0.14595 0.56685 0.14125 1.00000
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