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KGa(SO4)2

Alexandria ALEX

Alex-ID: agm002304841 · Space group: C2/m (#12)

Basic Information

Formula
KGa(SO4)2
Alex-ID
agm002304841
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
168.88
ų
Cell a
5.1495
Å
Cell b
4.8364
Å
Cell c
8.0373
Å
α angle
86.02
°
β angle
89.99
°
γ angle
122.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KGa(SO4)2
O
8.00 · 66.7%
K
1.00 · 8.3%
S
2.00 · 16.7%
Ga
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.1941
eV/atom
Corrected total energy
-78.3815
eV
Raw total energy
-71.4363
eV

Electronic Structure

Indirect band gap
4.3392
eV
Direct band gap
4.4025
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_13_spg5

Decomposition

KGa(SO4)2

Computed at

2019-01-12 21:00:02

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: agm002304841).

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 agm002304841
data_agm002304841
_cell_length_a     5.14953
_cell_length_b     4.83635
_cell_length_c     8.03728
_cell_angle_alpha  86.01578
_cell_angle_beta   89.99480
_cell_angle_gamma  122.16284
_cell_volume       168.87714
_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
  O1 O 0.71059 0.94896 0.32166 1.00000
  O2 O 0.23731 0.47472 0.44206 1.00000
  O3 O 0.23832 0.94894 0.32160 1.00000
  O4 O 0.76269 0.52528 0.55794 1.00000
  O5 O 0.68902 0.37824 0.86348 1.00000
  O6 O 0.31098 0.62176 0.13651 1.00000
  O7 O 0.76168 0.05105 0.67840 1.00000
  O8 O 0.28941 0.05104 0.67834 1.00000
  K1 K 1.00000 0.00000 0.00000 1.00000
  S1 S 0.36843 0.73685 0.30298 1.00000
  S2 S 0.63157 0.26316 0.69703 1.00000
  Ga1 Ga 1.00000 1.00000 0.50000 1.00000
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