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NiAgF3

Alexandria ALEX

Alex-ID: agm002147808 · Space group: R-3 (#148)

Basic Information

Formula
NiAgF3
Alex-ID
agm002147808
Elements
3
Sites
10
Space group
R-3 (#148)
Crystal system
trigonal
Volume
140.62
ų
Cell a
5.3738
Å
Cell b
5.3739
Å
Cell c
6.4245
Å
α angle
65.26
°
β angle
65.20
°
γ angle
60.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NiAgF3
Ni
2.00 · 20.0%
Ag
2.00 · 20.0%
F
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0114
eV/atom
Formation energy
-1.7474
eV/atom
Corrected total energy
-43.2674
eV
Raw total energy
-38.9394
eV

Electronic Structure

Indirect band gap
1.6432
eV
Direct band gap
1.6432
eV
DOS at Fermi level
0.0000
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

ABC3_20_spg148

Decomposition

NiAg2F4 NiF2

Computed at

2018-06-05 11:40:38

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: agm002147808).

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 agm002147808
data_agm002147808
_cell_length_a     5.37376
_cell_length_b     5.37395
_cell_length_c     6.42446
_cell_angle_alpha  65.25785
_cell_angle_beta   65.19589
_cell_angle_gamma  60.00647
_cell_volume       140.61963
_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 0.33737 0.33736 0.98782 1.00000
  Ni2 Ni 0.66263 0.66264 0.01218 1.00000
  Ag1 Ag 0.14606 0.14549 0.56274 1.00000
  Ag2 Ag 0.85394 0.85451 0.43726 1.00000
  F1 F 0.94014 0.30471 0.20108 1.00000
  F2 F 0.30427 0.55364 0.20128 1.00000
  F3 F 0.55342 0.94072 0.20108 1.00000
  F4 F 0.05986 0.69529 0.79892 1.00000
  F5 F 0.44658 0.05928 0.79892 1.00000
  F6 F 0.69573 0.44636 0.79872 1.00000
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