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KBaGa3Ge5O16

Alexandria ALEX

Alex-ID: agm010682184 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
KBaGa3Ge5O16
Alex-ID
agm010682184
Elements
5
Sites
26
Space group
P1 (#1)
Crystal system
triclinic
Volume
427.55
ų
Cell a
7.6101
Å
Cell b
8.2129
Å
Cell c
8.2562
Å
α angle
113.61
°
β angle
103.50
°
γ angle
103.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KBaGa3Ge5O16
K
1.00 · 3.8%
Ba
1.00 · 3.8%
Ga
3.00 · 11.5%
Ge
5.00 · 19.2%
O
16.00 · 61.5%

Energy & Stability

Energy above hull
0.0143
eV/atom
Formation energy
-2.3114
eV/atom
Corrected total energy
-174.6270
eV
Raw total energy
-163.3904
eV

Electronic Structure

Indirect band gap
2.9182
eV
Direct band gap
2.9251
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0692
μB

Additional Information

Prototype ID

ABC3D5E16_1_spg1

Decomposition

KGaGe3O8 BaGa2(GeO4)2

Computed at

2024-12-19 20:50:31

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: agm010682184).

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 agm010682184
data_agm010682184
_cell_length_a     7.61011
_cell_length_b     8.21293
_cell_length_c     8.25622
_cell_angle_alpha  113.60982
_cell_angle_beta   103.50210
_cell_angle_gamma  103.54036
_cell_volume       427.54678
_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 0.87707 0.72015 0.72986 1.00000
  Ba1 Ba 0.13706 0.26575 0.27784 1.00000
  Ga1 Ga 0.64793 0.18342 0.41678 1.00000
  Ga2 Ga 0.22612 0.82378 0.19021 1.00000
  Ga3 Ga 0.22119 0.18776 0.82132 1.00000
  Ge1 Ge 0.77786 0.17855 0.81335 1.00000
  Ge2 Ge 0.77376 0.81183 0.16773 1.00000
  Ge3 Ge 0.65149 0.41795 0.18507 1.00000
  Ge4 Ge 0.34284 0.58016 0.81695 1.00000
  Ge5 Ge 0.34468 0.82010 0.58294 1.00000
  O1 O 0.99724 0.14145 0.87846 1.00000
  O2 O 0.99159 0.86094 0.12775 1.00000
  O3 O 0.78465 0.31482 0.04829 1.00000
  O4 O 0.78671 0.04419 0.30411 1.00000
  O5 O 0.72832 0.40266 0.39323 1.00000
  O6 O 0.75383 0.29555 0.68039 1.00000
  O7 O 0.74173 0.67185 0.28217 1.00000
  O8 O 0.38433 0.07668 0.31611 1.00000
  O9 O 0.39784 0.31778 0.07212 1.00000
  O10 O 0.59947 0.68308 0.93082 1.00000
  O11 O 0.60127 0.94117 0.69663 1.00000
  O12 O 0.25524 0.32855 0.69781 1.00000
  O13 O 0.26179 0.70170 0.33349 1.00000
  O14 O 0.29855 0.60872 0.60867 1.00000
  O15 O 0.20644 0.94284 0.68161 1.00000
  O16 O 0.21099 0.67856 0.94631 1.00000
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