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Na3GaF6

Alexandria ALEX

Alex-ID: agm005962011 · Space group: R-3c (#167)

Alexandria Database API

Basic Information

Formula
Na3GaF6
Alex-ID
agm005962011
Elements
3
Sites
20
Space group
R-3c (#167)
Crystal system
trigonal
Volume
278.34
ų
Cell a
6.5297
Å
Cell b
6.5297
Å
Cell c
6.5297
Å
α angle
90.71
°
β angle
90.71
°
γ angle
90.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3GaF6
Na
6.00 · 30.0%
Ga
2.00 · 10.0%
F
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0286
eV/atom
Formation energy
-3.0269
eV/atom
Corrected total energy
-91.5576
eV
Raw total energy
-91.5575
eV

Electronic Structure

Indirect band gap
5.7925
eV
Direct band gap
5.8391
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_65_spg9

Decomposition

Na3GaF6

Computed at

2023-09-15 02:22:37

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: agm005962011).

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 agm005962011
data_agm005962011
_cell_length_a     6.52969
_cell_length_b     6.52968
_cell_length_c     6.52968
_cell_angle_alpha  90.70998
_cell_angle_beta   90.70998
_cell_angle_gamma  90.70998
_cell_volume       278.34005
_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 0.42619 0.07381 0.75000 1.00000
  Na2 Na 0.07381 0.75000 0.42619 1.00000
  Na3 Na 0.75000 0.42619 0.07381 1.00000
  Na4 Na 0.92619 0.25000 0.57381 1.00000
  Na5 Na 0.25000 0.57381 0.92619 1.00000
  Na6 Na 0.57381 0.92619 0.25000 1.00000
  Ga1 Ga 0.50000 0.50000 0.50000 1.00000
  Ga2 Ga 0.00000 0.00000 0.00000 1.00000
  F1 F 0.94974 0.71465 0.05424 1.00000
  F2 F 0.71465 0.05424 0.94974 1.00000
  F3 F 0.05424 0.94974 0.71465 1.00000
  F4 F 0.44974 0.55424 0.21465 1.00000
  F5 F 0.55424 0.21465 0.44974 1.00000
  F6 F 0.21465 0.44974 0.55424 1.00000
  F7 F 0.05026 0.28535 0.94576 1.00000
  F8 F 0.28535 0.94576 0.05026 1.00000
  F9 F 0.94576 0.05026 0.28535 1.00000
  F10 F 0.55026 0.44576 0.78535 1.00000
  F11 F 0.44576 0.78535 0.55026 1.00000
  F12 F 0.78535 0.55026 0.44576 1.00000
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