Na4NbFe(TeO6)2

Alexandria ALEX

Alex-ID: agm011329686 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

Na4NbFe(TeO6)2

Alex-ID

agm011329686

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

236.12

Å³

Cell a

5.4891

Cell b

5.5095

Cell c

7.8078

α angle

90.36

β angle

90.13

γ angle

90.01

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Na4NbFe(TeO6)2

4.00 · 20.0%

1.00 · 5.0%

2.00 · 10.0%

12.00 · 60.0%

Energy & Stability

Energy above hull

0.0323

eV/atom

Formation energy

-2.0288

eV/atom

Corrected total energy

-130.1655

Raw total energy

-119.0050

Electronic Structure

Indirect band gap

1.1721

Direct band gap

1.2608

DOS at Fermi level

-0.0014

Total magnetisation

5.0093

μB

Additional Information

Prototype ID

ABC2D4E12_3_spg1

Decomposition

Na2TeO4 Fe2TeO6 NaNbO3

Computed at

2024-05-10 07:46:06.976044

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: agm011329686).

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 agm011329686
data_agm011329686
_cell_length_a     5.48909
_cell_length_b     5.50950
_cell_length_c     7.80783
_cell_angle_alpha  90.35934
_cell_angle_beta   90.13165
_cell_angle_gamma  90.00589
_cell_volume       236.12040
_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 0.00043 0.51245 0.22892 1.00000
  Na2 Na 0.49979 0.98884 0.77102 1.00000
  Na3 Na 0.99957 0.48755 0.77108 1.00000
  Na4 Na 0.50021 0.01116 0.22898 1.00000
  Nb1 Nb 0.50000 0.50000 0.50000 1.00000
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.00000 0.00000 0.50000 1.00000
  Te2 Te 0.50000 0.50000 0.00000 1.00000
  O1 O 0.28819 0.20666 0.46284 1.00000
  O2 O 0.07347 0.99599 0.73875 1.00000
  O3 O 0.28488 0.77224 0.03316 1.00000
  O4 O 0.20545 0.71117 0.46365 1.00000
  O5 O 0.77015 0.71666 0.96459 1.00000
  O6 O 0.43044 0.49868 0.75039 1.00000
  O7 O 0.56956 0.50132 0.24961 1.00000
  O8 O 0.22985 0.28334 0.03541 1.00000
  O9 O 0.79455 0.28883 0.53635 1.00000
  O10 O 0.71512 0.22776 0.96684 1.00000
  O11 O 0.92653 0.00401 0.26125 1.00000
  O12 O 0.71181 0.79334 0.53716 1.00000

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