Navigation

HEAS Data Platform · Materials Science Database

K4Ga3(GeO4)3

Alexandria ALEX

Alex-ID: agm016450366 · Space group: P-43n (#218)

Alexandria Database API

Basic Information

Formula
K4Ga3(GeO4)3
Alex-ID
agm016450366
Elements
4
Sites
44
Space group
P-43n (#218)
Crystal system
cubic
Volume
907.08
ų
Cell a
9.6801
Å
Cell b
9.6801
Å
Cell c
9.6801
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K4Ga3(GeO4)3
K
8.00 · 18.2%
Ga
6.00 · 13.6%
Ge
6.00 · 13.6%
O
24.00 · 54.5%

Energy & Stability

Energy above hull
0.0506
eV/atom
Formation energy
-2.1445
eV/atom
Corrected total energy
-268.0511
eV
Raw total energy
-251.1961
eV

Electronic Structure

Indirect band gap
0.1710
eV
Direct band gap
0.2889
eV
DOS at Fermi level
2.6857
Total magnetisation
-0.0951
μB

Additional Information

Prototype ID

A3B3C4D12_15_spg218

Decomposition

K3GaGe2O7 KGaGeO4 KGaO2 Ge

Computed at

2025-01-02 20:26:51

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: agm016450366).

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 agm016450366
data_agm016450366
_cell_length_a     9.68015
_cell_length_b     9.68015
_cell_length_c     9.68015
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       907.08054
_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 0.17685 0.17685 0.17685 1.00000
  K2 K 0.32315 0.67685 0.32315 1.00000
  K3 K 0.32315 0.32315 0.67685 1.00000
  K4 K 0.67685 0.32315 0.32315 1.00000
  K5 K 0.82315 0.82315 0.17685 1.00000
  K6 K 0.17685 0.82315 0.82315 1.00000
  K7 K 0.82315 0.17685 0.82315 1.00000
  K8 K 0.67685 0.67685 0.67685 1.00000
  Ga1 Ga 0.25000 0.00000 0.50000 1.00000
  Ga2 Ga 0.00000 0.50000 0.75000 1.00000
  Ga3 Ga 0.00000 0.50000 0.25000 1.00000
  Ga4 Ga 0.50000 0.25000 0.00000 1.00000
  Ga5 Ga 0.50000 0.75000 0.00000 1.00000
  Ga6 Ga 0.75000 0.00000 0.50000 1.00000
  Ge1 Ge 0.25000 0.50000 0.00000 1.00000
  Ge2 Ge 0.50000 0.00000 0.75000 1.00000
  Ge3 Ge 0.50000 0.00000 0.25000 1.00000
  Ge4 Ge 0.00000 0.25000 0.50000 1.00000
  Ge5 Ge 0.00000 0.75000 0.50000 1.00000
  Ge6 Ge 0.75000 0.50000 0.00000 1.00000
  O1 O 0.15442 0.44697 0.14798 1.00000
  O2 O 0.34558 0.64798 0.05303 1.00000
  O3 O 0.34558 0.35202 0.94697 1.00000
  O4 O 0.35202 0.05303 0.65442 1.00000
  O5 O 0.64798 0.05303 0.34558 1.00000
  O6 O 0.94697 0.34558 0.35202 1.00000
  O7 O 0.05303 0.65442 0.35202 1.00000
  O8 O 0.14798 0.15442 0.44697 1.00000
  O9 O 0.44697 0.14798 0.15442 1.00000
  O10 O 0.55303 0.85202 0.15442 1.00000
  O11 O 0.14798 0.84558 0.55303 1.00000
  O12 O 0.55303 0.14798 0.84558 1.00000
  O13 O 0.85202 0.84558 0.44697 1.00000
  O14 O 0.85202 0.15442 0.55303 1.00000
  O15 O 0.44697 0.85202 0.84558 1.00000
  O16 O 0.15442 0.55303 0.85202 1.00000
  O17 O 0.84558 0.44697 0.85202 1.00000
  O18 O 0.84558 0.55303 0.14798 1.00000
  O19 O 0.05303 0.34558 0.64798 1.00000
  O20 O 0.94697 0.65442 0.64798 1.00000
  O21 O 0.35202 0.94697 0.34558 1.00000
  O22 O 0.64798 0.94697 0.65442 1.00000
  O23 O 0.65442 0.35202 0.05303 1.00000
  O24 O 0.65442 0.64798 0.94697 1.00000
Get direct link