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Na(ClF3)2

Alexandria ALEX

Alex-ID: agm005707751 · Space group: C2/c (#15)

Basic Information

Formula
Na(ClF3)2
Alex-ID
agm005707751
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
321.96
ų
Cell a
7.1567
Å
Cell b
7.1567
Å
Cell c
9.1380
Å
α angle
79.04
°
β angle
121.40
°
γ angle
125.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na(ClF3)2
Na
2.00 · 11.1%
Cl
4.00 · 22.2%
F
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0768
eV/atom
Formation energy
-1.4635
eV/atom
Corrected total energy
-51.0431
eV
Raw total energy
-51.0431
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0120
eV
DOS at Fermi level
1.4638
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_2301_spg15

Decomposition

NaClF4 Cl5F ClF3

Computed at

2023-07-07 08:44:26.324485

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: agm005707751).

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 agm005707751
data_agm005707751
_cell_length_a     7.15672
_cell_length_b     7.15671
_cell_length_c     9.13802
_cell_angle_alpha  79.03540
_cell_angle_beta   121.39823
_cell_angle_gamma  125.28513
_cell_volume       321.96167
_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 0.36430 0.11430 0.25000 1.00000
  Na2 Na 0.63570 0.88570 0.75000 1.00000
  Cl1 Cl 0.34834 0.25240 0.59168 1.00000
  Cl2 Cl 0.16071 0.75666 0.90832 1.00000
  Cl3 Cl 0.65166 0.74760 0.40832 1.00000
  Cl4 Cl 0.83929 0.24334 0.09168 1.00000
  F1 F 0.59428 0.24124 0.83873 1.00000
  F2 F 0.90251 0.75555 0.66127 1.00000
  F3 F 0.40572 0.75876 0.16127 1.00000
  F4 F 0.09749 0.24445 0.33873 1.00000
  F5 F 0.34570 0.03237 0.51436 1.00000
  F6 F 0.01801 0.83135 0.98564 1.00000
  F7 F 0.65430 0.96763 0.48564 1.00000
  F8 F 0.98199 0.16865 0.01436 1.00000
  F9 F 0.35405 0.46865 0.66369 1.00000
  F10 F 0.30497 0.69036 0.83631 1.00000
  F11 F 0.64595 0.53135 0.33631 1.00000
  F12 F 0.69503 0.30964 0.16369 1.00000
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