Navigation

HEAS Data Platform · Materials Science Database

KGa11O17

Alexandria ALEX

Alex-ID: agm008725437 · Space group: R3m (#160)

Alexandria Database API

Basic Information

Formula
KGa11O17
Alex-ID
agm008725437
Elements
3
Sites
29
Space group
R3m (#160)
Crystal system
trigonal
Volume
361.80
ų
Cell a
12.3983
Å
Cell b
12.3983
Å
Cell c
12.3983
Å
α angle
27.63
°
β angle
27.63
°
γ angle
27.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KGa11O17
K
1.00 · 3.4%
Ga
11.00 · 37.9%
O
17.00 · 58.6%

Energy & Stability

Energy above hull
0.0067
eV/atom
Formation energy
-2.2656
eV/atom
Corrected total energy
-184.4154
eV
Raw total energy
-172.4765
eV

Electronic Structure

Indirect band gap
2.2654
eV
Direct band gap
2.3114
eV
DOS at Fermi level
0.0000
Total magnetisation
-0.1657
μB

Additional Information

Prototype ID

AB11C17_5_spg160

Decomposition

KGa11O17

Computed at

2024-12-28 15:45:34

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: agm008725437).

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 agm008725437
data_agm008725437
_cell_length_a     12.39833
_cell_length_b     12.39833
_cell_length_c     12.39833
_cell_angle_alpha  27.62794
_cell_angle_beta   27.62794
_cell_angle_gamma  27.62794
_cell_volume       361.80330
_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 0.17107 0.17107 0.17107 1.00000
  Ga1 Ga 0.90293 0.90293 0.40821 1.00000
  Ga2 Ga 0.00025 0.00025 0.00025 1.00000
  Ga3 Ga 0.90293 0.40821 0.90293 1.00000
  Ga4 Ga 0.40821 0.90293 0.90293 1.00000
  Ga5 Ga 0.55012 0.55012 0.55012 1.00000
  Ga6 Ga 0.44959 0.44959 0.44959 1.00000
  Ga7 Ga 0.65066 0.65066 0.65066 1.00000
  Ga8 Ga 0.35006 0.35006 0.35006 1.00000
  Ga9 Ga 0.59464 0.09658 0.09658 1.00000
  Ga10 Ga 0.09658 0.59464 0.09658 1.00000
  Ga11 Ga 0.09658 0.09658 0.59464 1.00000
  O1 O 0.70397 0.70397 0.70397 1.00000
  O2 O 0.90566 0.90566 0.90566 1.00000
  O3 O 0.71982 0.19026 0.19026 1.00000
  O4 O 0.80906 0.80906 0.28164 1.00000
  O5 O 0.91202 0.39736 0.39736 1.00000
  O6 O 0.60031 0.60031 0.09070 1.00000
  O7 O 0.39736 0.91202 0.39736 1.00000
  O8 O 0.49993 0.49993 0.49993 1.00000
  O9 O 0.80906 0.28164 0.80906 1.00000
  O10 O 0.19026 0.71982 0.19026 1.00000
  O11 O 0.60031 0.09070 0.60031 1.00000
  O12 O 0.39736 0.39736 0.91202 1.00000
  O13 O 0.09070 0.60031 0.60031 1.00000
  O14 O 0.19026 0.19026 0.71982 1.00000
  O15 O 0.28164 0.80906 0.80906 1.00000
  O16 O 0.29614 0.29614 0.29614 1.00000
  O17 O 0.09505 0.09505 0.09505 1.00000
Get direct link