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Na5CuF6

Alexandria ALEX

Alex-ID: agm002148673 · Space group: C2/m (#12)

Basic Information

Formula
Na5CuF6
Alex-ID
agm002148673
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
154.92
ų
Cell a
5.7880
Å
Cell b
5.7880
Å
Cell c
5.6502
Å
α angle
97.90
°
β angle
97.90
°
γ angle
121.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na5CuF6
Na
5.00 · 41.7%
Cu
1.00 · 8.3%
F
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0783
eV/atom
Formation energy
-2.6210
eV/atom
Corrected total energy
-50.7301
eV
Raw total energy
-50.7301
eV

Electronic Structure

Indirect band gap
1.1914
eV
Direct band gap
1.3091
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_8_spg12

Decomposition

Na2CuF4 Cu NaF

Computed at

2018-06-12 15:46:38

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: agm002148673).

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 agm002148673
data_agm002148673
_cell_length_a     5.78804
_cell_length_b     5.78803
_cell_length_c     5.65016
_cell_angle_alpha  97.89569
_cell_angle_beta   97.89561
_cell_angle_gamma  121.48217
_cell_volume       154.91854
_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 0.83523 0.16477 0.50000 1.00000
  Na2 Na 0.67335 0.32665 0.00000 1.00000
  Na3 Na 0.50000 0.50000 0.50000 1.00000
  Na4 Na 0.32665 0.67335 1.00000 1.00000
  Na5 Na 0.16477 0.83523 0.50000 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  F1 F 0.90263 0.56079 0.73473 1.00000
  F2 F 0.43921 0.09737 0.26527 1.00000
  F3 F 0.77490 0.77490 0.22326 1.00000
  F4 F 0.22510 0.22510 0.77674 1.00000
  F5 F 0.56079 0.90263 0.73473 1.00000
  F6 F 0.09737 0.43921 0.26527 1.00000
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