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K3GaSb

Alexandria ALEX

Alex-ID: agm003723902 · Space group: Ima2 (#46)

Basic Information

Formula
K3GaSb
Alex-ID
agm003723902
Elements
3
Sites
10
Space group
Ima2 (#46)
Crystal system
orthorhombic
Volume
461.74
ų
Cell a
8.5448
Å
Cell b
8.5448
Å
Cell c
8.5448
Å
α angle
97.12
°
β angle
119.64
°
γ angle
112.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3GaSb
K
6.00 · 60.0%
Ga
2.00 · 20.0%
Sb
2.00 · 20.0%

Energy & Stability

Energy above hull
0.2044
eV/atom
Formation energy
-0.1544
eV/atom
Corrected total energy
-22.4602
eV
Raw total energy
-22.4602
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0016
eV
DOS at Fermi level
5.3729
Total magnetisation
1.1053
μB

Additional Information

Prototype ID

ABC3_5787_spg46

Decomposition

K30Ga9Sb19 KGa3 K3Sb

Computed at

2022-04-16 02:06:45.568289

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: agm003723902).

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 agm003723902
data_agm003723902
_cell_length_a     8.54480
_cell_length_b     8.54480
_cell_length_c     8.54480
_cell_angle_alpha  97.12410
_cell_angle_beta   119.64163
_cell_angle_gamma  112.42090
_cell_volume       461.74187
_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 0.95430 0.18920 0.71016 1.00000
  K2 K 0.95430 0.74414 0.26510 1.00000
  K3 K 0.47904 0.68920 0.73490 1.00000
  K4 K 0.92913 0.24240 0.18673 1.00000
  K5 K 0.47904 0.24414 0.28984 1.00000
  K6 K 0.05568 0.74240 0.81327 1.00000
  Ga1 Ga 0.37027 0.10549 0.76478 1.00000
  Ga2 Ga 0.34071 0.60549 0.23522 1.00000
  Sb1 Sb 0.58208 0.87706 0.20502 1.00000
  Sb2 Sb 0.67204 0.37706 0.79498 1.00000
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