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CsNaIF6

Alexandria ALEX

Alex-ID: agm005097366 · Space group: P1 (#1)

Basic Information

Formula
CsNaIF6
Alex-ID
agm005097366
Elements
4
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
187.69
ų
Cell a
5.4651
Å
Cell b
6.3606
Å
Cell c
5.9972
Å
α angle
90.61
°
β angle
89.07
°
γ angle
64.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsNaIF6
Cs
1.00 · 11.1%
Na
1.00 · 11.1%
I
1.00 · 11.1%
F
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1243
eV/atom
Formation energy
-2.3328
eV/atom
Corrected total energy
-33.2444
eV
Raw total energy
-33.2443
eV

Electronic Structure

Indirect band gap
0.7268
eV
Direct band gap
0.8608
eV
DOS at Fermi level
-0.1927
Total magnetisation
1.0000
μB

Additional Information

Prototype ID

ABCD6_310_spg1

Decomposition

CsIF6 CsIF4 NaF

Computed at

2022-12-15 08:43:46.682375

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: agm005097366).

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 agm005097366
data_agm005097366
_cell_length_a     5.46510
_cell_length_b     6.36055
_cell_length_c     5.99721
_cell_angle_alpha  90.60730
_cell_angle_beta   89.07385
_cell_angle_gamma  64.23680
_cell_volume       187.68691
_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 0.02665 0.97527 0.98344 1.00000
  Na1 Na 0.66548 0.68483 0.49277 1.00000
  I1 I 0.35048 0.31270 0.49008 1.00000
  F1 F 0.01997 0.39419 0.28166 1.00000
  F2 F 0.51514 0.02035 0.70781 1.00000
  F3 F 0.58506 0.40207 0.70279 1.00000
  F4 F 0.04797 0.56183 0.70871 1.00000
  F5 F 0.29033 0.63995 0.36389 1.00000
  F6 F 0.49869 0.00887 0.26876 1.00000
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