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NiAgF3

Alexandria ALEX

Alex-ID: agm002147809 · Space group: R-3c (#167)

Basic Information

Formula
NiAgF3
Alex-ID
agm002147809
Elements
3
Sites
10
Space group
R-3c (#167)
Crystal system
trigonal
Volume
126.91
ų
Cell a
5.6277
Å
Cell b
5.6277
Å
Cell c
5.6274
Å
α angle
60.31
°
β angle
60.31
°
γ angle
60.31
°

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
0.0129
eV/atom
Formation energy
-1.7459
eV/atom
Corrected total energy
-43.2523
eV
Raw total energy
-38.9243
eV

Electronic Structure

Indirect band gap
1.9136
eV
Direct band gap
2.1696
eV
DOS at Fermi level
0.0000
Total magnetisation
4.2000
μB

Additional Information

Prototype ID

ABC3_6_spg140

Decomposition

NiAg2F4 NiF2

Computed at

2018-12-28 15:21:06

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: agm002147809).

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 agm002147809
data_agm002147809
_cell_length_a     5.62765
_cell_length_b     5.62765
_cell_length_c     5.62744
_cell_angle_alpha  60.31200
_cell_angle_beta   60.31199
_cell_angle_gamma  60.30884
_cell_volume       126.90979
_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 0.99429 0.99426 0.99435 1.00000
  Ni2 Ni 0.49426 0.49429 0.49435 1.00000
  Ag1 Ag 0.74429 0.74434 0.74421 1.00000
  Ag2 Ag 0.24434 0.24429 0.24421 1.00000
  F1 F 0.31556 0.17308 0.74433 1.00000
  F2 F 0.74411 0.31571 0.17295 1.00000
  F3 F 0.17299 0.74439 0.31566 1.00000
  F4 F 0.24439 0.67299 0.81566 1.00000
  F5 F 0.67308 0.81556 0.24433 1.00000
  F6 F 0.81571 0.24411 0.67295 1.00000
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