Ba6Na2Nb2Cr2O17

Alexandria ALEX

Alex-ID: agm010158538 · Space group: C2 (#5)

Alexandria Database API

Basic Information

Formula

Ba6Na2Nb2Cr2O17

Alex-ID

agm010158538

Elements

Sites

Space group

C2 (#5)

Crystal system

monoclinic

Volume

461.48

Å³

Cell a

5.9771

Cell b

5.9771

Cell c

14.9530

α angle

89.86

β angle

90.14

γ angle

120.25

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Ba6Na2Nb2Cr2O17

6.00 · 20.7%

2.00 · 6.9%

17.00 · 58.6%

Energy & Stability

Energy above hull

0.0000

eV/atom

Formation energy

-2.8471

eV/atom

Corrected total energy

-220.4162

Raw total energy

-204.4513

Electronic Structure

Indirect band gap

1.2453

Direct band gap

1.2461

DOS at Fermi level

-0.0044

Total magnetisation

2.0000

μB

Additional Information

Prototype ID

A2B2C2D6E17_1_spg5

Decomposition

Ba6Na2Nb2Cr2O17

Computed at

2025-01-27 18:44:30

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: agm010158538).

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 agm010158538
data_agm010158538
_cell_length_a     5.97709
_cell_length_b     5.97709
_cell_length_c     14.95297
_cell_angle_alpha  89.86081
_cell_angle_beta   90.13919
_cell_angle_gamma  120.24702
_cell_volume       461.47690
_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 0.67398 0.34294 0.34755 1.00000
  Ba2 Ba 0.34294 0.67398 0.65245 1.00000
  Ba3 Ba 0.33134 0.67027 0.18516 1.00000
  Ba4 Ba 0.67027 0.33134 0.81484 1.00000
  Ba5 Ba 0.00731 0.00731 0.50000 1.00000
  Ba6 Ba 0.94981 0.94981 0.00000 1.00000
  Na1 Na 0.00216 0.00533 0.25190 1.00000
  Na2 Na 0.00533 0.00216 0.74810 1.00000
  Nb1 Nb 0.34057 0.67481 0.41336 1.00000
  Nb2 Nb 0.67481 0.34057 0.58664 1.00000
  Cr1 Cr 0.65752 0.32881 0.10352 1.00000
  Cr2 Cr 0.32881 0.65752 0.89648 1.00000
  O1 O 0.81819 0.17652 0.14580 1.00000
  O2 O 0.78614 0.62719 0.15731 1.00000
  O3 O 0.33748 0.14611 0.13596 1.00000
  O4 O 0.17652 0.81819 0.85420 1.00000
  O5 O 0.14611 0.33748 0.86404 1.00000
  O6 O 0.62719 0.78614 0.84269 1.00000
  O7 O 0.52466 0.52466 0.50000 1.00000
  O8 O 0.48154 0.00384 0.50223 1.00000
  O9 O 0.00384 0.48154 0.49777 1.00000
  O10 O 0.15832 0.80279 0.34187 1.00000
  O11 O 0.22193 0.36974 0.33924 1.00000
  O12 O 0.65472 0.86812 0.34498 1.00000
  O13 O 0.80279 0.15832 0.65813 1.00000
  O14 O 0.86812 0.65472 0.65502 1.00000
  O15 O 0.36974 0.22193 0.66076 1.00000
  O16 O 0.72464 0.40004 0.99292 1.00000
  O17 O 0.40004 0.72464 0.00708 1.00000

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