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InFe2NiCl8

Alexandria ALEX

Alex-ID: agm004885877 · Space group: C2/m (#12)

Basic Information

Formula
InFe2NiCl8
Alex-ID
agm004885877
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
329.00
ų
Cell a
6.2248
Å
Cell b
6.2248
Å
Cell c
9.1024
Å
α angle
85.60
°
β angle
85.60
°
γ angle
69.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
InFe2NiCl8
In
1.00 · 8.3%
Fe
2.00 · 16.7%
Ni
1.00 · 8.3%
Cl
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1080
eV/atom
Formation energy
-1.1011
eV/atom
Corrected total energy
-48.7228
eV
Raw total energy
-48.7228
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0226
eV
DOS at Fermi level
6.1443
Total magnetisation
11.0001
μB

Additional Information

Prototype ID

ABC2D8_408_spg2

Decomposition

FeCl2 InCl3 Ni NiCl2

Computed at

2022-12-23 07:35:08.564512

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: agm004885877).

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 agm004885877
data_agm004885877
_cell_length_a     6.22480
_cell_length_b     6.22480
_cell_length_c     9.10243
_cell_angle_alpha  85.59591
_cell_angle_beta   85.59591
_cell_angle_gamma  69.53851
_cell_volume       329.00263
_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 0.00000 0.00000 0.50000 1.00000
  Fe1 Fe 0.62175 0.62175 0.20860 1.00000
  Fe2 Fe 0.37825 0.37825 0.79140 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.76567 0.25113 0.80314 1.00000
  Cl2 Cl 0.76688 0.76688 0.00948 1.00000
  Cl3 Cl 0.69776 0.69776 0.42737 1.00000
  Cl4 Cl 0.30224 0.30224 0.57263 1.00000
  Cl5 Cl 0.23312 0.23312 0.99052 1.00000
  Cl6 Cl 0.25113 0.76567 0.80314 1.00000
  Cl7 Cl 0.74887 0.23433 0.19686 1.00000
  Cl8 Cl 0.23433 0.74887 0.19686 1.00000
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