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K5(GaO3)2

Alexandria ALEX

Alex-ID: agm005672668 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
K5(GaO3)2
Alex-ID
agm005672668
Elements
3
Sites
26
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
515.82
ų
Cell a
6.3765
Å
Cell b
6.3765
Å
Cell c
14.3372
Å
α angle
81.66
°
β angle
81.66
°
γ angle
63.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K5(GaO3)2
K
10.00 · 38.5%
Ga
4.00 · 15.4%
O
12.00 · 46.2%

Energy & Stability

Energy above hull
0.0601
eV/atom
Formation energy
-1.8594
eV/atom
Corrected total energy
-130.9821
eV
Raw total energy
-122.5546
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0019
eV
DOS at Fermi level
29.2682
Total magnetisation
2.2232
μB

Additional Information

Prototype ID

A2B5C6_3_spg15

Decomposition

K3GaO3 K2O3 KGaO2

Computed at

2023-06-20 09:06:38.987773

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: agm005672668).

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 agm005672668
data_agm005672668
_cell_length_a     6.37650
_cell_length_b     6.37649
_cell_length_c     14.33716
_cell_angle_alpha  81.66063
_cell_angle_beta   81.66062
_cell_angle_gamma  63.90553
_cell_volume       515.81982
_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 0.67475 0.20196 0.99771 1.00000
  K2 K 0.79804 0.32525 0.50229 1.00000
  K3 K 0.32525 0.79804 0.00229 1.00000
  K4 K 0.20196 0.67475 0.49771 1.00000
  K5 K 0.77694 0.91719 0.71184 1.00000
  K6 K 0.08281 0.22306 0.78816 1.00000
  K7 K 0.22306 0.08281 0.28816 1.00000
  K8 K 0.91719 0.77694 0.21184 1.00000
  K9 K 0.39091 0.60909 0.75000 1.00000
  K10 K 0.60909 0.39091 0.25000 1.00000
  Ga1 Ga 0.35823 0.09291 0.57616 1.00000
  Ga2 Ga 0.90709 0.64177 0.92384 1.00000
  Ga3 Ga 0.64177 0.90709 0.42384 1.00000
  Ga4 Ga 0.09291 0.35823 0.07616 1.00000
  O1 O 0.11871 0.01312 0.62695 1.00000
  O2 O 0.98688 0.88129 0.87305 1.00000
  O3 O 0.88129 0.98688 0.37305 1.00000
  O4 O 0.01312 0.11871 0.12695 1.00000
  O5 O 0.39365 0.29762 0.64442 1.00000
  O6 O 0.70238 0.60635 0.85558 1.00000
  O7 O 0.60635 0.70238 0.35558 1.00000
  O8 O 0.29762 0.39365 0.14442 1.00000
  O9 O 0.64816 0.80940 0.55703 1.00000
  O10 O 0.19060 0.35184 0.94297 1.00000
  O11 O 0.35184 0.19060 0.44297 1.00000
  O12 O 0.80940 0.64816 0.05703 1.00000
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