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In2Ni6N

Alexandria ALEX

Alex-ID: agm005809817 · Space group: Fm-3m (#225)

Alexandria Database API

Basic Information

Formula
In2Ni6N
Alex-ID
agm005809817
Elements
3
Sites
9
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
109.99
ų
Cell a
5.3779
Å
Cell b
5.3779
Å
Cell c
5.3784
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In2Ni6N
In
2.00 · 22.2%
Ni
6.00 · 66.7%
N
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.1333
eV/atom
Corrected total energy
-49.3951
eV
Raw total energy
-49.3951
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.2832
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_2_spg225

Decomposition

In2Ni6N

Computed at

2023-07-12 21:43:28.833883

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: agm005809817).

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 agm005809817
data_agm005809817
_cell_length_a     5.37795
_cell_length_b     5.37795
_cell_length_c     5.37837
_cell_angle_alpha  59.99698
_cell_angle_beta   59.99698
_cell_angle_gamma  60.00274
_cell_volume       109.99131
_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 0.24999 0.24999 0.24990 1.00000
  In2 In 0.75001 0.75001 0.75010 1.00000
  Ni1 Ni 0.24885 0.24885 0.75095 1.00000
  Ni2 Ni 0.24892 0.75111 0.24887 1.00000
  Ni3 Ni 0.75108 0.24889 0.75113 1.00000
  Ni4 Ni 0.75111 0.24892 0.24887 1.00000
  Ni5 Ni 0.24889 0.75108 0.75113 1.00000
  Ni6 Ni 0.75115 0.75115 0.24905 1.00000
  N1 N 0.50000 0.50000 0.50000 1.00000
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