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NiAg6F8

Alexandria ALEX

Alex-ID: agm005996212 · Space group: R-3 (#148)

Basic Information

Formula
NiAg6F8
Alex-ID
agm005996212
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
216.64
ų
Cell a
6.3472
Å
Cell b
6.3472
Å
Cell c
6.3472
Å
α angle
69.49
°
β angle
69.49
°
γ angle
69.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NiAg6F8
Ni
1.00 · 6.7%
Ag
6.00 · 40.0%
F
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0201
eV/atom
Formation energy
-1.3626
eV/atom
Corrected total energy
-54.6955
eV
Raw total energy
-52.5315
eV

Electronic Structure

Indirect band gap
0.6121
eV
Direct band gap
0.6121
eV
DOS at Fermi level
-1.0498
Total magnetisation
1.9304
μB

Additional Information

Prototype ID

AB6C8_227_spg148

Decomposition

NiAg2F4 AgF

Computed at

2023-08-31 03:49:37.979088

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: agm005996212).

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 agm005996212
data_agm005996212
_cell_length_a     6.34724
_cell_length_b     6.34724
_cell_length_c     6.34724
_cell_angle_alpha  69.49042
_cell_angle_beta   69.49041
_cell_angle_gamma  69.49041
_cell_volume       216.64163
_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
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  Ag1 Ag 0.09833 0.51049 0.67304 1.00000
  Ag2 Ag 0.32696 0.90167 0.48951 1.00000
  Ag3 Ag 0.48951 0.32696 0.90167 1.00000
  Ag4 Ag 0.51049 0.67304 0.09833 1.00000
  Ag5 Ag 0.67304 0.09833 0.51049 1.00000
  Ag6 Ag 0.90167 0.48951 0.32696 1.00000
  F1 F 0.12815 0.67336 0.95364 1.00000
  F2 F 0.04636 0.87185 0.32664 1.00000
  F3 F 0.32664 0.04636 0.87185 1.00000
  F4 F 0.64480 0.64480 0.64480 1.00000
  F5 F 0.35520 0.35520 0.35520 1.00000
  F6 F 0.67336 0.95364 0.12815 1.00000
  F7 F 0.95364 0.12815 0.67336 1.00000
  F8 F 0.87185 0.32664 0.04636 1.00000
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