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KGaSb2

Alexandria ALEX

Alex-ID: agm005750093 · Space group: C2/c (#15)

Basic Information

Formula
KGaSb2
Alex-ID
agm005750093
Elements
3
Sites
8
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
255.68
ų
Cell a
6.3810
Å
Cell b
6.3988
Å
Cell c
7.4735
Å
α angle
99.24
°
β angle
115.27
°
γ angle
67.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KGaSb2
K
2.00 · 25.0%
Ga
2.00 · 25.0%
Sb
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0555
eV/atom
Formation energy
-0.2731
eV/atom
Corrected total energy
-26.9373
eV
Raw total energy
-26.9373
eV

Electronic Structure

Indirect band gap
0.2890
eV
Direct band gap
0.5122
eV
DOS at Fermi level
0.2386
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_6572_spg1

Decomposition

KGaSb2

Computed at

2023-07-12 04:11:30.553633

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: agm005750093).

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 agm005750093
data_agm005750093
_cell_length_a     6.38097
_cell_length_b     6.39879
_cell_length_c     7.47352
_cell_angle_alpha  99.24108
_cell_angle_beta   115.27130
_cell_angle_gamma  67.90335
_cell_volume       255.67552
_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 0.11035 0.25000 0.72070 1.00000
  K2 K 0.88965 0.75000 0.27930 1.00000
  Ga1 Ga 0.73439 0.25000 0.96877 1.00000
  Ga2 Ga 0.26561 0.75000 0.03123 1.00000
  Sb1 Sb 0.78619 0.85998 0.74782 1.00000
  Sb2 Sb 0.46163 0.64002 0.74782 1.00000
  Sb3 Sb 0.21381 0.14002 0.25218 1.00000
  Sb4 Sb 0.53837 0.35998 0.25218 1.00000
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