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Ni(AgI3)2

Alexandria ALEX

Alex-ID: agm005692125 · Space group: C2/m (#12)

Basic Information

Formula
Ni(AgI3)2
Alex-ID
agm005692125
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
318.28
ų
Cell a
3.9843
Å
Cell b
7.1429
Å
Cell c
11.8175
Å
α angle
88.49
°
β angle
80.29
°
γ angle
73.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ni(AgI3)2
Ni
1.00 · 11.1%
Ag
2.00 · 22.2%
I
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0609
eV/atom
Formation energy
-0.0812
eV/atom
Corrected total energy
-21.5184
eV
Raw total energy
-21.5184
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0107
eV
DOS at Fermi level
6.6198
Total magnetisation
1.7216
μB

Additional Information

Prototype ID

AB2C6_1452_spg12

Decomposition

AgI I NiI2

Computed at

2023-07-08 23:27:44.075521

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: agm005692125).

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 agm005692125
data_agm005692125
_cell_length_a     3.98432
_cell_length_b     7.14292
_cell_length_c     11.81746
_cell_angle_alpha  88.48781
_cell_angle_beta   80.29487
_cell_angle_gamma  73.80542
_cell_volume       318.27793
_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 0.50000 0.50000 0.50000 1.00000
  Ag1 Ag 0.84436 0.47560 0.83569 1.00000
  Ag2 Ag 0.15564 0.52440 0.16431 1.00000
  I1 I 0.42019 0.23010 0.92952 1.00000
  I2 I 0.57981 0.76990 0.07048 1.00000
  I3 I 0.70602 0.30821 0.27976 1.00000
  I4 I 0.08786 0.26199 0.56230 1.00000
  I5 I 0.29398 0.69179 0.72024 1.00000
  I6 I 0.91214 0.73801 0.43770 1.00000
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