Ba6NaNb(Ge2O9)2

Alexandria ALEX

Alex-ID: agm010796517 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

Ba6NaNb(Ge2O9)2

Alex-ID

agm010796517

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

533.62

Å³

Cell a

6.3734

Cell b

8.3762

Cell c

10.3267

α angle

100.73

β angle

99.53

γ angle

90.79

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Ba6NaNb(Ge2O9)2

6.00 · 20.0%

1.00 · 3.3%

4.00 · 13.3%

18.00 · 60.0%

Energy & Stability

Energy above hull

0.0619

eV/atom

Formation energy

-2.6859

eV/atom

Corrected total energy

-211.2184

Raw total energy

-198.5772

Electronic Structure

Indirect band gap

1.8434

Direct band gap

1.8546

DOS at Fermi level

0.0000

Total magnetisation

0.0694

μB

Additional Information

Prototype ID

ABC4D6E18_0_spg2

Decomposition

Ba2GeO4 Ba5Nb4O15 BaGeO3 Na3NbO4 NaO4

Computed at

2024-07-12 05:06:05.002305

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: agm010796517).

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 agm010796517
data_agm010796517
_cell_length_a     6.37343
_cell_length_b     8.37622
_cell_length_c     10.32666
_cell_angle_alpha  100.72757
_cell_angle_beta   99.53056
_cell_angle_gamma  90.78647
_cell_volume       533.61567
_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 0.74631 0.09746 0.36259 1.00000
  Ba2 Ba 0.25369 0.90254 0.63741 1.00000
  Ba3 Ba 0.48942 0.27498 0.96338 1.00000
  Ba4 Ba 0.51058 0.72502 0.03662 1.00000
  Ba5 Ba 0.26788 0.41025 0.62044 1.00000
  Ba6 Ba 0.73212 0.58975 0.37956 1.00000
  Na1 Na 0.00000 0.00000 0.00000 1.00000
  Nb1 Nb 0.00000 0.50000 0.00000 1.00000
  Ge1 Ge 0.18805 0.86462 0.26519 1.00000
  Ge2 Ge 0.81195 0.13538 0.73481 1.00000
  Ge3 Ge 0.20311 0.28987 0.27478 1.00000
  Ge4 Ge 0.79689 0.71013 0.72522 1.00000
  O1 O 0.19780 0.37697 0.12801 1.00000
  O2 O 0.80220 0.62303 0.87199 1.00000
  O3 O 0.45876 0.32454 0.37089 1.00000
  O4 O 0.54124 0.67546 0.62911 1.00000
  O5 O 0.11066 0.73211 0.10514 1.00000
  O6 O 0.88934 0.26789 0.89486 1.00000
  O7 O 0.02176 0.84318 0.37998 1.00000
  O8 O 0.97824 0.15682 0.62002 1.00000
  O9 O 0.60033 0.02261 0.05399 1.00000
  O10 O 0.39967 0.97739 0.94601 1.00000
  O11 O 0.12922 0.06837 0.22215 1.00000
  O12 O 0.87078 0.93163 0.77785 1.00000
  O13 O 0.77594 0.50136 0.10702 1.00000
  O14 O 0.22406 0.49864 0.89298 1.00000
  O15 O 0.53874 0.15804 0.68583 1.00000
  O16 O 0.46126 0.84196 0.31417 1.00000
  O17 O 0.01082 0.35734 0.37310 1.00000
  O18 O 0.98918 0.64266 0.62690 1.00000

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