Ba3Ga2(Ge2O7)2

Alexandria ALEX

Alex-ID: agm009380596 · Space group: C2 (#5)

Alexandria Database API

Basic Information

Formula

Ba3Ga2(Ge2O7)2

Alex-ID

agm009380596

Elements

Sites

Space group

C2 (#5)

Crystal system

monoclinic

Volume

338.00

Å³

Cell a

8.6366

Cell b

8.6366

Cell c

5.2034

α angle

89.38

β angle

89.38

γ angle

60.57

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Ba3Ga2(Ge2O7)2

3.00 · 13.0%

2.00 · 8.7%

4.00 · 17.4%

14.00 · 60.9%

Energy & Stability

Energy above hull

0.0236

eV/atom

Formation energy

-2.5491

eV/atom

Corrected total energy

-158.3402

Raw total energy

-148.5082

Electronic Structure

Indirect band gap

2.6807

Direct band gap

2.7362

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A2B3C4D14_41_spg5

Decomposition

BaGa2(GeO4)2 BaGeO3

Computed at

2024-04-08 13:12:49

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: agm009380596).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm009380596
data_agm009380596
_cell_length_a     8.63664
_cell_length_b     8.63664
_cell_length_c     5.20342
_cell_angle_alpha  89.38206
_cell_angle_beta   89.38206
_cell_angle_gamma  60.56541
_cell_volume       338.00324
_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 0.00261 0.42620 0.50365 1.00000
  Ba2 Ba 0.57380 0.99739 0.49635 1.00000
  Ba3 Ba 0.41672 0.58328 0.50000 1.00000
  Ga1 Ga 0.00311 0.76402 0.98980 1.00000
  Ga2 Ga 0.23598 0.99689 0.01020 1.00000
  Ge1 Ge 0.75719 0.24281 0.00000 1.00000
  Ge2 Ge 0.00535 0.99465 0.50000 1.00000
  Ge3 Ge 0.33351 0.33266 0.99224 1.00000
  Ge4 Ge 0.66734 0.66649 0.00776 1.00000
  O1 O 0.89733 0.21248 0.73501 1.00000
  O2 O 0.88420 0.90584 0.71003 1.00000
  O3 O 0.20295 0.88910 0.72843 1.00000
  O4 O 0.78752 0.10267 0.26499 1.00000
  O5 O 0.11090 0.79705 0.27157 1.00000
  O6 O 0.09416 0.11580 0.28997 1.00000
  O7 O 0.33677 0.33357 0.32314 1.00000
  O8 O 0.66643 0.66323 0.67686 1.00000
  O9 O 0.70873 0.45431 0.14689 1.00000
  O10 O 0.83436 0.70312 0.14459 1.00000
  O11 O 0.46227 0.82378 0.15299 1.00000
  O12 O 0.54569 0.29127 0.85311 1.00000
  O13 O 0.17622 0.53773 0.84701 1.00000
  O14 O 0.29688 0.16564 0.85541 1.00000

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