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Ni(AgCl2)2

Alexandria ALEX

Alex-ID: agm096503330 · Space group: Cm (#8)

Basic Information

Formula
Ni(AgCl2)2
Alex-ID
agm096503330
Elements
3
Sites
7
Space group
Cm (#8)
Crystal system
monoclinic
Volume
191.18
ų
Cell a
3.9481
Å
Cell b
5.2636
Å
Cell c
9.4481
Å
α angle
95.15
°
β angle
102.09
°
γ angle
89.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ni(AgCl2)2
Ni
1.00 · 14.3%
Ag
2.00 · 28.6%
Cl
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0893
eV/atom
Formation energy
-0.7556
eV/atom
Corrected total energy
-21.7913
eV
Raw total energy
-21.7913
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0879
eV
DOS at Fermi level
3.8184
Total magnetisation
1.9958
μB

Additional Information

Prototype ID

AB2C4_0_spg139

Decomposition

AgCl NiCl2

Computed at

2025-04-10 16:47:25

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: agm096503330).

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 agm096503330
data_agm096503330
_cell_length_a     3.94809
_cell_length_b     5.26356
_cell_length_c     9.44808
_cell_angle_alpha  95.15140
_cell_angle_beta   102.08945
_cell_angle_gamma  89.91454
_cell_volume       191.18034
_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 0.81559 0.52429 0.12932 1.00000
  Ag1 Ag 0.18322 0.00389 0.86241 1.00000
  Ag2 Ag 0.49223 0.99374 0.48881 1.00000
  Cl1 Cl 0.71101 0.70382 0.91801 1.00000
  Cl2 Cl 0.92202 0.74431 0.34589 1.00000
  Cl3 Cl 0.06340 0.21717 0.63302 1.00000
  Cl4 Cl 0.31253 0.31277 0.12254 1.00000
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