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InNi

Alexandria ALEX

Alex-ID: agm005471360 · Space group: Cm (#8)

Basic Information

Formula
InNi
Alex-ID
agm005471360
Elements
2
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
98.58
ų
Cell a
5.1353
Å
Cell b
5.1353
Å
Cell c
7.2463
Å
α angle
64.30
°
β angle
64.30
°
γ angle
35.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
InNi
In
3.00 · 50.0%
Ni
3.00 · 50.0%

Energy & Stability

Energy above hull
0.1608
eV/atom
Formation energy
-0.0037
eV/atom
Corrected total energy
-25.6828
eV
Raw total energy
-25.6828
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.5021
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_46_spg8

Decomposition

InNi

Computed at

2023-03-21 16:42:30.058839

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: agm005471360).

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 agm005471360
data_agm005471360
_cell_length_a     5.13529
_cell_length_b     5.13529
_cell_length_c     7.24633
_cell_angle_alpha  64.29596
_cell_angle_beta   64.29596
_cell_angle_gamma  35.40710
_cell_volume       98.57612
_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 0.95752 0.95752 0.01296 1.00000
  In2 In 0.73944 0.73944 0.64628 1.00000
  In3 In 0.57385 0.57385 0.28958 1.00000
  Ni1 Ni 0.28148 0.28148 0.32325 1.00000
  Ni2 Ni 0.01358 0.01358 0.62878 1.00000
  Ni3 Ni 0.26746 0.26746 0.93247 1.00000
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