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Ba2Ge(OF2)2

Alexandria ALEX

Alex-ID: agm004564693 · Space group: C2/m (#12)

Basic Information

Formula
Ba2Ge(OF2)2
Alex-ID
agm004564693
Elements
4
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
134.94
ų
Cell a
4.6771
Å
Cell b
5.7498
Å
Cell c
5.7498
Å
α angle
60.96
°
β angle
87.03
°
γ angle
87.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Ge(OF2)2
Ba
2.00 · 22.2%
Ge
1.00 · 11.1%
O
2.00 · 22.2%
F
4.00 · 44.4%

Energy & Stability

Energy above hull
0.1947
eV/atom
Formation energy
-3.2872
eV/atom
Corrected total energy
-53.6466
eV
Raw total energy
-52.2421
eV

Electronic Structure

Indirect band gap
3.9322
eV
Direct band gap
3.9322
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D4_99_spg2

Decomposition

BaF2 GeO2

Computed at

2022-06-19 18:16:05.227284

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: agm004564693).

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 agm004564693
data_agm004564693
_cell_length_a     4.67712
_cell_length_b     5.74984
_cell_length_c     5.74984
_cell_angle_alpha  60.96063
_cell_angle_beta   87.02539
_cell_angle_gamma  87.02539
_cell_volume       134.94473
_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 0.22652 0.67660 0.67660 1.00000
  Ba2 Ba 0.77348 0.32340 0.32340 1.00000
  Ge1 Ge 0.50000 0.00000 0.00000 1.00000
  O1 O 0.30043 0.15602 0.15602 1.00000
  O2 O 0.69957 0.84398 0.84398 1.00000
  F1 F 0.26718 0.66775 0.18344 1.00000
  F2 F 0.73282 0.81656 0.33225 1.00000
  F3 F 0.73282 0.33225 0.81656 1.00000
  F4 F 0.26718 0.18344 0.66775 1.00000
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