Ba3Ge6(NO6)2

Alexandria ALEX

Alex-ID: agm008636637 · Space group: P-3 (#147)

Alexandria Database API

Basic Information

Formula

Ba3Ge6(NO6)2

Alex-ID

agm008636637

Elements

Sites

Space group

P-3 (#147)

Crystal system

trigonal

Volume

362.88

Å³

Cell a

7.8659

Cell b

7.8659

Cell c

6.7723

α angle

90.00

β angle

90.00

γ angle

120.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Ba3Ge6(NO6)2

3.00 · 13.0%

6.00 · 26.1%

2.00 · 8.7%

12.00 · 52.2%

Energy & Stability

Energy above hull

0.0036

eV/atom

Formation energy

-2.2328

eV/atom

Corrected total energy

-160.2306

Raw total energy

-151.8031

Electronic Structure

Indirect band gap

3.0649

Direct band gap

3.3582

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A2B3C6D12_1_spg147

Decomposition

BaGe4O9 BaGeO3 Ge3N4

Computed at

2024-04-22 20:45:47.057451

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: agm008636637).

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 agm008636637
data_agm008636637
_cell_length_a     7.86589
_cell_length_b     7.86589
_cell_length_c     6.77233
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       362.88128
_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 0.00000 0.00000 0.00000 1.00000
  Ba2 Ba 0.33333 0.66667 0.10696 1.00000
  Ba3 Ba 0.66667 0.33333 0.89304 1.00000
  Ge1 Ge 0.40415 0.24110 0.38284 1.00000
  Ge2 Ge 0.75890 0.16305 0.38284 1.00000
  Ge3 Ge 0.83695 0.59585 0.38284 1.00000
  Ge4 Ge 0.59585 0.75890 0.61716 1.00000
  Ge5 Ge 0.24110 0.83695 0.61716 1.00000
  Ge6 Ge 0.16305 0.40415 0.61716 1.00000
  N1 N 0.33333 0.66667 0.55828 1.00000
  N2 N 0.66667 0.33333 0.44172 1.00000
  O1 O 0.70431 0.02213 0.60779 1.00000
  O2 O 0.97787 0.68219 0.60779 1.00000
  O3 O 0.31781 0.29569 0.60779 1.00000
  O4 O 0.29569 0.97787 0.39221 1.00000
  O5 O 0.02213 0.31781 0.39221 1.00000
  O6 O 0.68219 0.70431 0.39221 1.00000
  O7 O 0.64178 0.69256 0.84478 1.00000
  O8 O 0.30744 0.94922 0.84478 1.00000
  O9 O 0.05078 0.35822 0.84478 1.00000
  O10 O 0.35822 0.30744 0.15522 1.00000
  O11 O 0.69256 0.05078 0.15522 1.00000
  O12 O 0.94922 0.64178 0.15522 1.00000

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