Navigation

HEAS Data Platform · Materials Science Database

Na2TaF6

Alexandria ALEX

Alex-ID: agm003485545 · Space group: P4_2/mnm (#136)

Alexandria Database API

Basic Information

Formula
Na2TaF6
Alex-ID
agm003485545
Elements
3
Sites
18
Space group
P4_2/mnm (#136)
Crystal system
tetragonal
Volume
270.30
ų
Cell a
5.0483
Å
Cell b
5.0483
Å
Cell c
10.6059
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2TaF6
Na
4.00 · 22.2%
Ta
2.00 · 11.1%
F
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0798
eV/atom
Formation energy
-3.2645
eV/atom
Corrected total energy
-104.7894
eV
Raw total energy
-104.7894
eV

Electronic Structure

Indirect band gap
0.3903
eV
Direct band gap
0.3909
eV
DOS at Fermi level
1.4209
Total magnetisation
2.0002
μB

Additional Information

Prototype ID

AB2C6_24_spg136

Decomposition

Na3TaF8 NaTaF6 Ta

Computed at

2022-02-24 13:56:05.947761

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: agm003485545).

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

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm003485545
data_agm003485545
_cell_length_a     5.04831
_cell_length_b     5.04831
_cell_length_c     10.60593
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       270.29722
_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 0.00000 0.00000 0.33293 1.00000
  Na2 Na 0.50000 0.50000 0.83293 1.00000
  Na3 Na 0.50000 0.50000 0.16707 1.00000
  Na4 Na 0.00000 0.00000 0.66707 1.00000
  Ta1 Ta 0.00000 0.00000 0.00000 1.00000
  Ta2 Ta 0.50000 0.50000 0.50000 1.00000
  F1 F 0.31986 0.31986 0.35133 1.00000
  F2 F 0.68014 0.68014 0.35133 1.00000
  F3 F 0.18014 0.81986 0.85133 1.00000
  F4 F 0.81986 0.18014 0.85133 1.00000
  F5 F 0.18014 0.81986 0.14867 1.00000
  F6 F 0.81986 0.18014 0.14867 1.00000
  F7 F 0.31986 0.31986 0.64867 1.00000
  F8 F 0.68014 0.68014 0.64867 1.00000
  F9 F 0.27368 0.27368 0.00000 1.00000
  F10 F 0.72632 0.72632 0.00000 1.00000
  F11 F 0.22632 0.77368 0.50000 1.00000
  F12 F 0.77368 0.22632 0.50000 1.00000
Get direct link