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AgNF3

Alexandria ALEX

Alex-ID: agm005774625 · Space group: P-1 (#2)

Basic Information

Formula
AgNF3
Alex-ID
agm005774625
Elements
3
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
153.96
ų
Cell a
13.8279
Å
Cell b
4.8663
Å
Cell c
5.8656
Å
α angle
36.90
°
β angle
112.66
°
γ angle
85.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AgNF3
Ag
2.00 · 20.0%
N
2.00 · 20.0%
F
6.00 · 60.0%

Energy & Stability

Energy above hull
0.3230
eV/atom
Formation energy
-0.8266
eV/atom
Corrected total energy
-38.3970
eV
Raw total energy
-38.3970
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0074
eV
DOS at Fermi level
1.6625
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_8299_spg2

Decomposition

Ag2F5 Ag(NF)2 NF3

Computed at

2023-07-05 05:52:44.304698

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: agm005774625).

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 agm005774625
data_agm005774625
_cell_length_a     13.82789
_cell_length_b     4.86629
_cell_length_c     5.86562
_cell_angle_alpha  36.89676
_cell_angle_beta   112.66290
_cell_angle_gamma  85.10779
_cell_volume       153.96237
_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
  Ag1 Ag 0.80958 0.75641 0.15230 1.00000
  Ag2 Ag 0.55855 0.54319 0.90220 1.00000
  N1 N 0.41241 0.52366 0.96871 1.00000
  N2 N 0.95573 0.77617 0.08582 1.00000
  F1 F 0.07162 0.59533 0.44550 1.00000
  F2 F 0.29640 0.70543 0.60833 1.00000
  F3 F 0.65283 0.75037 0.18561 1.00000
  F4 F 0.33462 0.99958 0.75484 1.00000
  F5 F 0.71526 0.54928 0.86874 1.00000
  F6 F 0.03366 0.29968 0.30034 1.00000
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