Ba6Nb2Ru(BrO6)2

Alexandria ALEX

Alex-ID: agm010793320 · Space group: P-3m1 (#164)

Alexandria Database API

Basic Information

Formula

Ba6Nb2Ru(BrO6)2

Alex-ID

agm010793320

Elements

Sites

Space group

P-3m1 (#164)

Crystal system

trigonal

Volume

486.60

Å³

Cell a

6.0564

Cell b

6.0564

Cell c

15.3183

α angle

90.00

β angle

90.00

γ angle

120.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Ba6Nb2Ru(BrO6)2

6.00 · 26.1%

2.00 · 8.7%

1.00 · 4.3%

2.00 · 8.7%

12.00 · 52.2%

Energy & Stability

Energy above hull

0.0176

eV/atom

Formation energy

-2.8762

eV/atom

Corrected total energy

-169.9475

Raw total energy

-161.5201

Electronic Structure

Indirect band gap

0.3218

Direct band gap

0.3754

DOS at Fermi level

1.3956

Total magnetisation

2.0002

μB

Additional Information

Prototype ID

AB2C2D6E12_2_spg164

Decomposition

Ba4Ru3O10 Ba5Nb3BrO12 Ba2Br2O

Computed at

2025-03-17 16:14:19

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: agm010793320).

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 agm010793320
data_agm010793320
_cell_length_a     6.05640
_cell_length_b     6.05640
_cell_length_c     15.31830
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       486.59740
_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 0.33333 0.66667 0.35587 1.00000
  Ba2 Ba 0.33333 0.66667 0.79793 1.00000
  Ba3 Ba 0.66667 0.33333 0.64413 1.00000
  Ba4 Ba 0.66667 0.33333 0.93035 1.00000
  Ba5 Ba 0.33333 0.66667 0.06965 1.00000
  Ba6 Ba 0.66667 0.33333 0.20207 1.00000
  Nb1 Nb 0.00000 0.00000 0.81980 1.00000
  Nb2 Nb 0.00000 0.00000 0.18020 1.00000
  Ru1 Ru 0.00000 0.00000 0.00000 1.00000
  Br1 Br 0.66667 0.33333 0.41956 1.00000
  Br2 Br 0.33333 0.66667 0.58044 1.00000
  O1 O 0.15439 0.30878 0.92096 1.00000
  O2 O 0.32461 0.16230 0.76471 1.00000
  O3 O 0.16230 0.32461 0.23529 1.00000
  O4 O 0.83770 0.67539 0.76471 1.00000
  O5 O 0.83770 0.16230 0.76471 1.00000
  O6 O 0.84561 0.69122 0.07904 1.00000
  O7 O 0.16230 0.83770 0.23529 1.00000
  O8 O 0.30878 0.15439 0.07904 1.00000
  O9 O 0.84561 0.15439 0.07904 1.00000
  O10 O 0.69122 0.84561 0.92096 1.00000
  O11 O 0.67539 0.83770 0.23529 1.00000
  O12 O 0.15439 0.84561 0.92096 1.00000

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