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Ni(AgI2)2

Alexandria ALEX

Alex-ID: agm096136230 · Space group: P1 (#1)

Basic Information

Formula
Ni(AgI2)2
Alex-ID
agm096136230
Elements
3
Sites
7
Space group
P1 (#1)
Crystal system
triclinic
Volume
239.85
ų
Cell a
4.8175
Å
Cell b
4.7611
Å
Cell c
10.4929
Å
α angle
90.14
°
β angle
94.58
°
γ angle
88.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ni(AgI2)2
Ni
1.00 · 14.3%
Ag
2.00 · 28.6%
I
4.00 · 57.1%

Energy & Stability

Energy above hull
0.1219
eV/atom
Formation energy
-0.0608
eV/atom
Corrected total energy
-18.1126
eV
Raw total energy
-18.1126
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0351
eV
DOS at Fermi level
4.0060
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_163_spg139

Decomposition

AgI NiI2

Computed at

2025-04-11 10:21:34

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: agm096136230).

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 agm096136230
data_agm096136230
_cell_length_a     4.81747
_cell_length_b     4.76114
_cell_length_c     10.49294
_cell_angle_alpha  90.14001
_cell_angle_beta   94.58165
_cell_angle_gamma  88.81831
_cell_volume       239.85229
_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 0.38801 0.83903 0.10371 1.00000
  Ag1 Ag 0.86644 0.98979 0.97354 1.00000
  Ag2 Ag 0.30060 0.34077 0.48146 1.00000
  I1 I 0.33081 0.81143 0.86024 1.00000
  I2 I 0.20019 0.84105 0.32134 1.00000
  I3 I 0.82164 0.33900 0.61622 1.00000
  I4 I 0.59231 0.33894 0.14349 1.00000
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