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InNiAgCl6

Alexandria ALEX

Alex-ID: agm005102435 · Space group: P4_2nm (#102)

Basic Information

Formula
InNiAgCl6
Alex-ID
agm005102435
Elements
4
Sites
18
Space group
P4_2nm (#102)
Crystal system
tetragonal
Volume
424.02
ų
Cell a
6.0969
Å
Cell b
6.0969
Å
Cell c
11.4071
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
InNiAgCl6
In
2.00 · 11.1%
Ni
2.00 · 11.1%
Ag
2.00 · 11.1%
Cl
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0751
eV/atom
Formation energy
-1.1034
eV/atom
Corrected total energy
-57.7164
eV
Raw total energy
-57.7164
eV

Electronic Structure

Indirect band gap
0.3467
eV
Direct band gap
0.5120
eV
DOS at Fermi level
0.2470
Total magnetisation
-3.8913
μB

Additional Information

Prototype ID

ABCD6_13_spg102

Decomposition

NiCl2 InCl3 AgCl

Computed at

2022-08-06 13:46:29.991632

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: agm005102435).

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 agm005102435
data_agm005102435
_cell_length_a     6.09687
_cell_length_b     6.09687
_cell_length_c     11.40714
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       424.02442
_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
  In1 In 0.50000 0.50000 0.83111 1.00000
  In2 In 0.00000 0.00000 0.33111 1.00000
  Ni1 Ni 0.50000 0.50000 0.16548 1.00000
  Ni2 Ni 0.00000 0.00000 0.66548 1.00000
  Ag1 Ag 0.50000 0.50000 0.50094 1.00000
  Ag2 Ag 0.00000 0.00000 0.00094 1.00000
  Cl1 Cl 0.18287 0.81713 0.50933 1.00000
  Cl2 Cl 0.81713 0.18287 0.50933 1.00000
  Cl3 Cl 0.31713 0.31713 0.00933 1.00000
  Cl4 Cl 0.68287 0.68287 0.00933 1.00000
  Cl5 Cl 0.21163 0.78837 0.17294 1.00000
  Cl6 Cl 0.78837 0.21163 0.17294 1.00000
  Cl7 Cl 0.28837 0.28837 0.67294 1.00000
  Cl8 Cl 0.71163 0.71163 0.67294 1.00000
  Cl9 Cl 0.80351 0.19649 0.81896 1.00000
  Cl10 Cl 0.19649 0.80351 0.81896 1.00000
  Cl11 Cl 0.69649 0.69649 0.31896 1.00000
  Cl12 Cl 0.30351 0.30351 0.31896 1.00000
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