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Cs(NF3)2

Alexandria ALEX

Alex-ID: agm005687740 · Space group: C2/c (#15)

Basic Information

Formula
Cs(NF3)2
Alex-ID
agm005687740
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
371.94
ų
Cell a
8.0082
Å
Cell b
8.9965
Å
Cell c
8.0082
Å
α angle
53.43
°
β angle
67.85
°
γ angle
53.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs(NF3)2
Cs
2.00 · 11.1%
N
4.00 · 22.2%
F
12.00 · 66.7%

Energy & Stability

Energy above hull
0.2200
eV/atom
Formation energy
-1.1058
eV/atom
Corrected total energy
-70.4732
eV
Raw total energy
-70.4732
eV

Electronic Structure

Indirect band gap
0.6496
eV
Direct band gap
0.6496
eV
DOS at Fermi level
-0.3810
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

AB2C6_2874_spg15

Decomposition

CsNF NF3 CsF

Computed at

2023-07-12 23:40:28.282652

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: agm005687740).

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 agm005687740
data_agm005687740
_cell_length_a     8.00824
_cell_length_b     8.99650
_cell_length_c     8.00824
_cell_angle_alpha  53.43066
_cell_angle_beta   67.85198
_cell_angle_gamma  53.43066
_cell_volume       371.93955
_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 0.96278 0.75000 0.03722 1.00000
  Cs2 Cs 0.03722 0.25000 0.96278 1.00000
  N1 N 0.44236 0.61357 0.32823 1.00000
  N2 N 0.67177 0.88643 0.55764 1.00000
  N3 N 0.55764 0.38643 0.67177 1.00000
  N4 N 0.32823 0.11357 0.44236 1.00000
  F1 F 0.27618 0.26543 0.48662 1.00000
  F2 F 0.51338 0.23457 0.72382 1.00000
  F3 F 0.72382 0.73457 0.51338 1.00000
  F4 F 0.48662 0.76543 0.27618 1.00000
  F5 F 0.24656 0.99111 0.61400 1.00000
  F6 F 0.38600 0.50889 0.75344 1.00000
  F7 F 0.75344 0.00889 0.38600 1.00000
  F8 F 0.61400 0.49111 0.24656 1.00000
  F9 F 0.26060 0.78815 0.10926 1.00000
  F10 F 0.89074 0.71185 0.73940 1.00000
  F11 F 0.73940 0.21185 0.89074 1.00000
  F12 F 0.10926 0.28815 0.26060 1.00000
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