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KGa(SeO3)4

Alexandria ALEX

Alex-ID: agm005257576 · Space group: Amm2 (#38)

Basic Information

Formula
KGa(SeO3)4
Alex-ID
agm005257576
Elements
4
Sites
18
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
351.94
ų
Cell a
6.5978
Å
Cell b
6.5978
Å
Cell c
8.1789
Å
α angle
90.00
°
β angle
90.00
°
γ angle
81.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KGa(SeO3)4
K
1.00 · 5.6%
Ga
1.00 · 5.6%
Se
4.00 · 22.2%
O
12.00 · 66.7%

Energy & Stability

Energy above hull
0.2427
eV/atom
Formation energy
-1.1810
eV/atom
Corrected total energy
-98.8507
eV
Raw total energy
-90.4233
eV

Electronic Structure

Indirect band gap
1.0690
eV
Direct band gap
1.1319
eV
DOS at Fermi level
-0.0088
Total magnetisation
1.9684
μB

Additional Information

Prototype ID

ABC4D12_105_spg38

Decomposition

KGa(SeO4)2 SeO2

Computed at

2023-05-07 17:23:53.967097

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: agm005257576).

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 agm005257576
data_agm005257576
_cell_length_a     6.59784
_cell_length_b     6.59784
_cell_length_c     8.17885
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  81.30033
_cell_volume       351.94138
_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 0.05979 0.05979 0.50000 1.00000
  Ga1 Ga 0.30110 0.30110 0.00000 1.00000
  Se1 Se 0.08512 0.54363 0.72145 1.00000
  Se2 Se 0.08512 0.54363 0.27855 1.00000
  Se3 Se 0.54363 0.08512 0.27855 1.00000
  Se4 Se 0.54363 0.08512 0.72145 1.00000
  O1 O 0.74324 0.20421 0.70924 1.00000
  O2 O 0.20421 0.74324 0.70924 1.00000
  O3 O 0.20421 0.74324 0.29076 1.00000
  O4 O 0.74324 0.20421 0.29076 1.00000
  O5 O 0.29076 0.29076 0.75261 1.00000
  O6 O 0.63520 0.63520 0.92470 1.00000
  O7 O 0.63520 0.63520 0.07530 1.00000
  O8 O 0.29076 0.29076 0.24739 1.00000
  O9 O 0.10886 0.51955 0.00000 1.00000
  O10 O 0.03458 0.48661 0.50000 1.00000
  O11 O 0.51955 0.10886 0.00000 1.00000
  O12 O 0.48661 0.03458 0.50000 1.00000
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