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CS2NF5

Alexandria ALEX

Alex-ID: agm005262991 · Space group: P-1 (#2)

Basic Information

Formula
CS2NF5
Alex-ID
agm005262991
Elements
4
Sites
18
Space group
P-1 (#2)
Crystal system
triclinic
Volume
313.46
ų
Cell a
5.0857
Å
Cell b
7.5097
Å
Cell c
8.2731
Å
α angle
96.62
°
β angle
91.35
°
γ angle
92.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CS2NF5
C
2.00 · 11.1%
S
4.00 · 22.2%
N
2.00 · 11.1%
F
10.00 · 55.6%

Energy & Stability

Energy above hull
0.2733
eV/atom
Formation energy
-1.3735
eV/atom
Corrected total energy
-89.7914
eV
Raw total energy
-87.1376
eV

Electronic Structure

Indirect band gap
2.8993
eV
Direct band gap
2.9021
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0733
μB

Additional Information

Prototype ID

ABC2D5_141_spg2

Decomposition

SF4 SN CS14 CF4

Computed at

2023-05-07 13:11:24.634191

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: agm005262991).

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 agm005262991
data_agm005262991
_cell_length_a     5.08569
_cell_length_b     7.50965
_cell_length_c     8.27312
_cell_angle_alpha  96.62404
_cell_angle_beta   91.34848
_cell_angle_gamma  92.36618
_cell_volume       313.46102
_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 0.62966 0.48895 0.22314 1.00000
  C2 C 0.37034 0.51105 0.77686 1.00000
  S1 S 0.11989 0.19495 0.77338 1.00000
  S2 S 0.88011 0.80505 0.22662 1.00000
  S3 S 0.50063 0.32664 0.29521 1.00000
  S4 S 0.49937 0.67336 0.70479 1.00000
  N1 N 0.72546 0.60922 0.15096 1.00000
  N2 N 0.27454 0.39078 0.84904 1.00000
  F1 F 0.27103 0.09420 0.90641 1.00000
  F2 F 0.72897 0.90580 0.09359 1.00000
  F3 F 0.11638 0.76620 0.10361 1.00000
  F4 F 0.02969 0.99407 0.29342 1.00000
  F5 F 0.95917 0.28583 0.63436 1.00000
  F6 F 0.88362 0.23380 0.89639 1.00000
  F7 F 0.97031 0.00593 0.70658 1.00000
  F8 F 0.04083 0.71417 0.36564 1.00000
  F9 F 0.34944 0.14516 0.64472 1.00000
  F10 F 0.65056 0.85484 0.35528 1.00000
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