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K3GaGe2O7

Alexandria ALEX

Alex-ID: agm019950259 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
K3GaGe2O7
Alex-ID
agm019950259
Elements
4
Sites
26
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
462.01
ų
Cell a
9.5726
Å
Cell b
9.5726
Å
Cell c
7.5384
Å
α angle
73.49
°
β angle
73.49
°
γ angle
123.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3GaGe2O7
K
6.00 · 23.1%
Ga
2.00 · 7.7%
Ge
4.00 · 15.4%
O
14.00 · 53.8%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.1928
eV/atom
Corrected total energy
-157.5699
eV
Raw total energy
-147.7378
eV

Electronic Structure

Indirect band gap
2.8730
eV
Direct band gap
2.8730
eV
DOS at Fermi level
0.0000
Total magnetisation
0.1864
μB

Additional Information

Prototype ID

AB2C3D7_14_spg15

Decomposition

K3GaGe2O7

Computed at

2024-10-09 13:36:13.542874

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: agm019950259).

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 agm019950259
data_agm019950259
_cell_length_a     9.57263
_cell_length_b     9.57263
_cell_length_c     7.53843
_cell_angle_alpha  73.48724
_cell_angle_beta   73.48724
_cell_angle_gamma  123.35363
_cell_volume       462.00621
_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 0.67359 0.77695 0.75054 1.00000
  K2 K 0.25970 0.74030 0.75000 1.00000
  K3 K 0.77695 0.67359 0.25054 1.00000
  K4 K 0.74030 0.25970 0.25000 1.00000
  K5 K 0.22305 0.32641 0.74946 1.00000
  K6 K 0.32641 0.22305 0.24946 1.00000
  Ga1 Ga 0.80943 0.19057 0.75000 1.00000
  Ga2 Ga 0.19057 0.80943 0.25000 1.00000
  Ge1 Ge 0.46341 0.17370 0.74948 1.00000
  Ge2 Ge 0.82630 0.53659 0.75052 1.00000
  Ge3 Ge 0.17370 0.46341 0.24948 1.00000
  Ge4 Ge 0.53659 0.82630 0.25052 1.00000
  O1 O 0.58862 0.08617 0.72803 1.00000
  O2 O 0.08617 0.58862 0.22803 1.00000
  O3 O 0.00320 0.76633 0.48426 1.00000
  O4 O 0.91383 0.41138 0.77197 1.00000
  O5 O 0.56387 0.77402 0.46869 1.00000
  O6 O 0.99680 0.23367 0.51574 1.00000
  O7 O 0.77402 0.56387 0.96869 1.00000
  O8 O 0.76633 0.00320 0.98426 1.00000
  O9 O 0.39961 0.60039 0.25000 1.00000
  O10 O 0.41138 0.91383 0.27197 1.00000
  O11 O 0.22598 0.43613 0.03131 1.00000
  O12 O 0.60039 0.39961 0.75000 1.00000
  O13 O 0.43613 0.22598 0.53131 1.00000
  O14 O 0.23367 0.99680 0.01574 1.00000
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