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CSNCl2F5

Alexandria ALEX

Alex-ID: agm005246724 · Space group: P-1 (#2)

Basic Information

Formula
CSNCl2F5
Alex-ID
agm005246724
Elements
5
Sites
20
Space group
P-1 (#2)
Crystal system
triclinic
Volume
357.15
ų
Cell a
5.7064
Å
Cell b
7.8616
Å
Cell c
8.8318
Å
α angle
106.21
°
β angle
88.96
°
γ angle
109.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CSNCl2F5
C
2.00 · 10.0%
S
2.00 · 10.0%
N
2.00 · 10.0%
Cl
4.00 · 20.0%
F
10.00 · 50.0%

Energy & Stability

Energy above hull
0.2167
eV/atom
Formation energy
-1.3863
eV/atom
Corrected total energy
-89.5544
eV
Raw total energy
-88.2275
eV

Electronic Structure

Indirect band gap
4.0709
eV
Direct band gap
4.1910
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2E5_50_spg2

Decomposition

SCl4 N2Cl SCl SF4 CF4

Computed at

2023-05-08 01:25:41.807900

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: agm005246724).

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 agm005246724
data_agm005246724
_cell_length_a     5.70642
_cell_length_b     7.86155
_cell_length_c     8.83179
_cell_angle_alpha  106.21111
_cell_angle_beta   88.96087
_cell_angle_gamma  109.60336
_cell_volume       357.14897
_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
  C1 C 0.70178 0.17029 0.28589 1.00000
  C2 C 0.29822 0.82971 0.71411 1.00000
  S1 S 0.57829 0.19556 0.79606 1.00000
  S2 S 0.42171 0.80444 0.20394 1.00000
  N1 N 0.48640 0.04289 0.25867 1.00000
  N2 N 0.51360 0.95711 0.74133 1.00000
  Cl1 Cl 0.00714 0.84641 0.72087 1.00000
  Cl2 Cl 0.99286 0.15359 0.27913 1.00000
  Cl3 Cl 0.70678 0.39913 0.33811 1.00000
  Cl4 Cl 0.29322 0.60087 0.66189 1.00000
  F1 F 0.37355 0.18831 0.66603 1.00000
  F2 F 0.62645 0.81169 0.33397 1.00000
  F3 F 0.66063 0.42262 0.84744 1.00000
  F4 F 0.33937 0.57738 0.15256 1.00000
  F5 F 0.78256 0.21053 0.66685 1.00000
  F6 F 0.21744 0.78947 0.33315 1.00000
  F7 F 0.78819 0.21782 0.92699 1.00000
  F8 F 0.21181 0.78218 0.07301 1.00000
  F9 F 0.37874 0.19472 0.92933 1.00000
  F10 F 0.62126 0.80528 0.07067 1.00000
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