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CsNa2F6

Alexandria ALEX

Alex-ID: agm005758622 · Space group: Immm (#71)

Basic Information

Formula
CsNa2F6
Alex-ID
agm005758622
Elements
3
Sites
9
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
152.31
ų
Cell a
7.1247
Å
Cell b
7.1247
Å
Cell c
7.1247
Å
α angle
150.04
°
β angle
121.45
°
γ angle
67.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsNa2F6
Cs
1.00 · 11.1%
Na
2.00 · 22.2%
F
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1506
eV/atom
Formation energy
-2.0446
eV/atom
Corrected total energy
-30.4195
eV
Raw total energy
-30.4195
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0356
eV
DOS at Fermi level
4.5101
Total magnetisation
1.0008
μB

Additional Information

Prototype ID

AB2C6_694_spg71

Decomposition

NaF3 CsF3 NaF

Computed at

2023-07-14 10:12:10.675975

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: agm005758622).

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 agm005758622
data_agm005758622
_cell_length_a     7.12466
_cell_length_b     7.12466
_cell_length_c     7.12466
_cell_angle_alpha  150.04416
_cell_angle_beta   121.45328
_cell_angle_gamma  67.15661
_cell_volume       152.30889
_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
  Cs1 Cs 0.00000 0.50000 0.50000 1.00000
  Na1 Na 0.32093 0.32093 0.00000 1.00000
  Na2 Na 0.67907 0.67907 0.00000 1.00000
  F1 F 0.88331 0.16425 0.71906 1.00000
  F2 F 0.11669 0.83575 0.28094 1.00000
  F3 F 0.55481 0.83575 0.71906 1.00000
  F4 F 0.31091 0.00000 0.31091 1.00000
  F5 F 0.68909 0.00000 0.68909 1.00000
  F6 F 0.44519 0.16425 0.28094 1.00000
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