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Ba3Ga2(Ge2O7)2

Alexandria ALEX

Alex-ID: agm003229504 · Space group: P321 (#150)

Alexandria Database API

Basic Information

Formula
Ba3Ga2(Ge2O7)2
Alex-ID
agm003229504
Elements
4
Sites
23
Space group
P321 (#150)
Crystal system
trigonal
Volume
334.97
ų
Cell a
8.7109
Å
Cell b
8.7109
Å
Cell c
5.0974
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3Ga2(Ge2O7)2
Ba
3.00 · 13.0%
Ga
2.00 · 8.7%
Ge
4.00 · 17.4%
O
14.00 · 60.9%

Energy & Stability

Energy above hull
0.0424
eV/atom
Formation energy
-2.5302
eV/atom
Corrected total energy
-157.9069
eV
Raw total energy
-148.0749
eV

Electronic Structure

Indirect band gap
2.2738
eV
Direct band gap
2.3709
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A2B3C4D14_0_spg150

Decomposition

BaGa2(GeO4)2 BaGeO3

Computed at

2021-12-19 04:24:49.911345

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: agm003229504).

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 agm003229504
data_agm003229504
_cell_length_a     8.71091
_cell_length_b     8.71091
_cell_length_c     5.09739
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       334.96974
_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
  Ba1 Ba 0.57281 0.00000 0.00000 1.00000
  Ba2 Ba 0.42719 0.42719 0.00000 1.00000
  Ba3 Ba 0.00000 0.57281 0.00000 1.00000
  Ga1 Ga 0.66667 0.33333 0.50369 1.00000
  Ga2 Ga 0.33333 0.66667 0.49631 1.00000
  Ge1 Ge 0.00000 0.24466 0.50000 1.00000
  Ge2 Ge 0.24466 0.00000 0.50000 1.00000
  Ge3 Ge 0.75534 0.75534 0.50000 1.00000
  Ge4 Ge 0.00000 0.00000 0.00000 1.00000
  O1 O 0.28358 0.83574 0.64846 1.00000
  O2 O 0.83574 0.28358 0.35154 1.00000
  O3 O 0.33333 0.66667 0.14773 1.00000
  O4 O 0.09798 0.89261 0.23004 1.00000
  O5 O 0.79463 0.90202 0.23004 1.00000
  O6 O 0.20537 0.10739 0.76996 1.00000
  O7 O 0.55216 0.71642 0.64846 1.00000
  O8 O 0.16426 0.44784 0.64846 1.00000
  O9 O 0.66667 0.33333 0.85227 1.00000
  O10 O 0.71642 0.55216 0.35154 1.00000
  O11 O 0.89261 0.09798 0.76996 1.00000
  O12 O 0.44784 0.16426 0.35154 1.00000
  O13 O 0.90202 0.79463 0.76996 1.00000
  O14 O 0.10739 0.20537 0.23004 1.00000
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