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K2Ga3Sn5

Alexandria ALEX

Alex-ID: agm005608764 · Space group: Ibam (#72)

Basic Information

Formula
K2Ga3Sn5
Alex-ID
agm005608764
Elements
3
Sites
20
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
580.84
ų
Cell a
7.1794
Å
Cell b
9.8252
Å
Cell c
9.8252
Å
α angle
69.29
°
β angle
68.57
°
γ angle
68.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2Ga3Sn5
K
4.00 · 20.0%
Ga
6.00 · 30.0%
Sn
10.00 · 50.0%

Energy & Stability

Energy above hull
0.0103
eV/atom
Formation energy
-0.1543
eV/atom
Corrected total energy
-65.6982
eV
Raw total energy
-65.6981
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0109
eV
DOS at Fermi level
6.5676
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C5_62_spg72

Decomposition

K4Sn23 K2Ga5Sn3 K4Sn9

Computed at

2023-06-24 13:59:41.082114

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: agm005608764).

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 agm005608764
data_agm005608764
_cell_length_a     7.17940
_cell_length_b     9.82525
_cell_length_c     9.82525
_cell_angle_alpha  69.28901
_cell_angle_beta   68.57058
_cell_angle_gamma  68.57059
_cell_volume       580.84456
_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 0.12570 0.63029 0.11832 1.00000
  K2 K 0.62570 0.11832 0.63029 1.00000
  K3 K 0.87430 0.36971 0.88168 1.00000
  K4 K 0.37430 0.88168 0.36971 1.00000
  Ga1 Ga 0.37829 0.49559 0.74783 1.00000
  Ga2 Ga 0.87829 0.74783 0.49559 1.00000
  Ga3 Ga 0.62171 0.50441 0.25217 1.00000
  Ga4 Ga 0.12171 0.25217 0.50441 1.00000
  Ga5 Ga 0.25000 0.00000 0.00000 1.00000
  Ga6 Ga 0.75000 0.00000 0.00000 1.00000
  Sn1 Sn 0.38259 0.24558 0.98923 1.00000
  Sn2 Sn 0.88259 0.98923 0.24558 1.00000
  Sn3 Sn 0.61741 0.75442 0.01077 1.00000
  Sn4 Sn 0.11741 0.01077 0.75442 1.00000
  Sn5 Sn 0.50714 0.74286 0.74286 1.00000
  Sn6 Sn 0.49286 0.25714 0.25714 1.00000
  Sn7 Sn 0.75000 0.50000 0.50000 1.00000
  Sn8 Sn 0.25000 0.50000 0.50000 1.00000
  Sn9 Sn 0.99286 0.25714 0.25714 1.00000
  Sn10 Sn 0.00714 0.74286 0.74286 1.00000
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