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K4Ga3Si3IO12

Alexandria ALEX

Alex-ID: agm010318342 · Space group: P-43n (#218)

Alexandria Database API

Basic Information

Formula
K4Ga3Si3IO12
Alex-ID
agm010318342
Elements
5
Sites
46
Space group
P-43n (#218)
Crystal system
cubic
Volume
880.69
ų
Cell a
9.5853
Å
Cell b
9.5853
Å
Cell c
9.5853
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K4Ga3Si3IO12
K
8.00 · 17.4%
Ga
6.00 · 13.0%
Si
6.00 · 13.0%
I
2.00 · 4.3%
O
24.00 · 52.2%

Energy & Stability

Energy above hull
0.0187
eV/atom
Formation energy
-2.6237
eV/atom
Corrected total energy
-302.3172
eV
Raw total energy
-285.4622
eV

Electronic Structure

Indirect band gap
3.5107
eV
Direct band gap
3.5107
eV
DOS at Fermi level
0.0000
Total magnetisation
0.4103
μB

Additional Information

Prototype ID

AB3C3D4E12_0_spg218

Decomposition

KGaSiO4 KI

Computed at

2024-12-22 16:36:14

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: agm010318342).

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 agm010318342
data_agm010318342
_cell_length_a     9.58534
_cell_length_b     9.58534
_cell_length_c     9.58534
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       880.68778
_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 0.70454 0.29546 0.29546 1.00000
  K2 K 0.70454 0.70454 0.70454 1.00000
  K3 K 0.29546 0.70454 0.29546 1.00000
  K4 K 0.29546 0.29546 0.70454 1.00000
  K5 K 0.79546 0.20454 0.79546 1.00000
  K6 K 0.20454 0.20454 0.20454 1.00000
  K7 K 0.20454 0.79546 0.79546 1.00000
  K8 K 0.79546 0.79546 0.20454 1.00000
  Ga1 Ga 0.00000 0.50000 0.25000 1.00000
  Ga2 Ga 0.50000 0.75000 0.00000 1.00000
  Ga3 Ga 0.00000 0.50000 0.75000 1.00000
  Ga4 Ga 0.25000 0.00000 0.50000 1.00000
  Ga5 Ga 0.75000 0.00000 0.50000 1.00000
  Ga6 Ga 0.50000 0.25000 0.00000 1.00000
  Si1 Si 0.75000 0.50000 0.00000 1.00000
  Si2 Si 0.00000 0.25000 0.50000 1.00000
  Si3 Si 0.50000 0.00000 0.25000 1.00000
  Si4 Si 0.00000 0.75000 0.50000 1.00000
  Si5 Si 0.50000 0.00000 0.75000 1.00000
  Si6 Si 0.25000 0.50000 0.00000 1.00000
  I1 I 0.50000 0.50000 0.50000 1.00000
  I2 I 0.00000 0.00000 0.00000 1.00000
  O1 O 0.65828 0.35670 0.01924 1.00000
  O2 O 0.98076 0.34172 0.35670 1.00000
  O3 O 0.64330 0.01924 0.34172 1.00000
  O4 O 0.65828 0.64330 0.98076 1.00000
  O5 O 0.98076 0.65828 0.64330 1.00000
  O6 O 0.64330 0.98076 0.65828 1.00000
  O7 O 0.34172 0.64330 0.01924 1.00000
  O8 O 0.01924 0.65828 0.35670 1.00000
  O9 O 0.35670 0.98076 0.34172 1.00000
  O10 O 0.34172 0.35670 0.98076 1.00000
  O11 O 0.01924 0.34172 0.64330 1.00000
  O12 O 0.35670 0.01924 0.65828 1.00000
  O13 O 0.85670 0.15828 0.51924 1.00000
  O14 O 0.84172 0.48076 0.85670 1.00000
  O15 O 0.51924 0.14330 0.84172 1.00000
  O16 O 0.14330 0.15828 0.48076 1.00000
  O17 O 0.15828 0.48076 0.14330 1.00000
  O18 O 0.48076 0.14330 0.15828 1.00000
  O19 O 0.14330 0.84172 0.51924 1.00000
  O20 O 0.15828 0.51924 0.85670 1.00000
  O21 O 0.48076 0.85670 0.84172 1.00000
  O22 O 0.85670 0.84172 0.48076 1.00000
  O23 O 0.84172 0.51924 0.14330 1.00000
  O24 O 0.51924 0.85670 0.15828 1.00000
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