NaCa3Nb4(O6F)2

Alexandria ALEX

Alex-ID: agm010842909 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula

NaCa3Nb4(O6F)2

Alex-ID

agm010842909

Elements

Sites

Space group

R-3m (#166)

Crystal system

trigonal

Volume

294.49

Å³

Cell a

7.4253

Cell b

7.4253

Cell c

7.4253

α angle

60.77

β angle

60.77

γ angle

60.77

Composition

Element Composition (atomic fraction)

Composition Info

Formula

NaCa3Nb4(O6F)2

1.00 · 4.5%

3.00 · 13.6%

4.00 · 18.2%

12.00 · 54.5%

2.00 · 9.1%

Energy & Stability

Energy above hull

0.0349

eV/atom

Formation energy

-3.2613

eV/atom

Corrected total energy

-181.6920

Raw total energy

-173.2645

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

6.8914

Total magnetisation

0.9413

μB

Additional Information

Prototype ID

AB2C3D4E12_5_spg166

Decomposition

NaNbO3 CaNb2O6 Ca2Nb2O7 CaNb2O4 CaF2

Computed at

2024-07-22 18:57:19.301391

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: agm010842909).

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 agm010842909
data_agm010842909
_cell_length_a     7.42532
_cell_length_b     7.42532
_cell_length_c     7.42532
_cell_angle_alpha  60.76590
_cell_angle_beta   60.76590
_cell_angle_gamma  60.76590
_cell_volume       294.49025
_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
  Na1 Na 0.50000 0.50000 0.50000 1.00000
  Ca1 Ca 0.00000 0.50000 0.50000 1.00000
  Ca2 Ca 0.50000 0.50000 0.00000 1.00000
  Ca3 Ca 0.50000 0.00000 0.50000 1.00000
  Nb1 Nb 0.00000 0.50000 0.00000 1.00000
  Nb2 Nb 0.00000 0.00000 0.00000 1.00000
  Nb3 Nb 0.00000 0.00000 0.50000 1.00000
  Nb4 Nb 0.50000 0.00000 0.00000 1.00000
  O1 O 0.92202 0.32694 0.92202 1.00000
  O2 O 0.07798 0.67306 0.07798 1.00000
  O3 O 0.93474 0.31831 0.31831 1.00000
  O4 O 0.31831 0.31831 0.93474 1.00000
  O5 O 0.92202 0.92202 0.32694 1.00000
  O6 O 0.32694 0.92202 0.92202 1.00000
  O7 O 0.31831 0.93474 0.31831 1.00000
  O8 O 0.68169 0.68169 0.06526 1.00000
  O9 O 0.67306 0.07798 0.07798 1.00000
  O10 O 0.06526 0.68169 0.68169 1.00000
  O11 O 0.07798 0.07798 0.67306 1.00000
  O12 O 0.68169 0.06526 0.68169 1.00000
  F1 F 0.37292 0.37292 0.37292 1.00000
  F2 F 0.62708 0.62708 0.62708 1.00000

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