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CsN2ClF8

Alexandria ALEX

Alex-ID: agm004875669 · Space group: C2/m (#12)

Basic Information

Formula
CsN2ClF8
Alex-ID
agm004875669
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
222.52
ų
Cell a
6.0782
Å
Cell b
8.0109
Å
Cell c
7.9698
Å
α angle
38.80
°
β angle
67.58
°
γ angle
67.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsN2ClF8
Cs
1.00 · 8.3%
N
2.00 · 16.7%
Cl
1.00 · 8.3%
F
8.00 · 66.7%

Energy & Stability

Energy above hull
0.2065
eV/atom
Formation energy
-1.1461
eV/atom
Corrected total energy
-43.1323
eV
Raw total energy
-43.1323
eV

Electronic Structure

Indirect band gap
1.9097
eV
Direct band gap
1.9097
eV
DOS at Fermi level
0.0000
Total magnetisation
1.9967
μB

Additional Information

Prototype ID

ABC2D8_866_spg12

Decomposition

N2Cl CsN4F CsClF4 NF3

Computed at

2023-01-01 22:25:44.226696

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: agm004875669).

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 agm004875669
data_agm004875669
_cell_length_a     6.07817
_cell_length_b     8.01091
_cell_length_c     7.96980
_cell_angle_alpha  38.80137
_cell_angle_beta   67.58422
_cell_angle_gamma  67.70544
_cell_volume       222.52099
_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 0.50000 0.50000 0.50000 1.00000
  N1 N 0.24205 0.27290 0.24299 1.00000
  N2 N 0.75795 0.72710 0.75701 1.00000
  Cl1 Cl 0.00000 0.00000 0.00000 1.00000
  F1 F 0.85711 0.58946 0.69631 1.00000
  F2 F 0.72112 0.52041 0.03735 1.00000
  F3 F 0.14289 0.41054 0.30369 1.00000
  F4 F 0.27888 0.47959 0.96265 1.00000
  F5 F 0.69506 0.01602 0.16098 1.00000
  F6 F 0.30494 0.98398 0.83902 1.00000
  F7 F 0.12794 0.01602 0.16098 1.00000
  F8 F 0.87206 0.98398 0.83902 1.00000
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