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In3Ni4

Alexandria ALEX

Alex-ID: agm005487602 · Space group: P6/mmm (#191)

Basic Information

Formula
In3Ni4
Alex-ID
agm005487602
Elements
2
Sites
7
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
119.21
ų
Cell a
5.5871
Å
Cell b
5.5871
Å
Cell c
4.4097
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In3Ni4
In
3.00 · 42.9%
Ni
4.00 · 57.1%

Energy & Stability

Energy above hull
0.6420
eV/atom
Formation energy
0.5010
eV/atom
Corrected total energy
-27.9372
eV
Raw total energy
-27.9372
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.8448
Total magnetisation
0.7804
μB

Additional Information

Prototype ID

A3B4_113_spg191

Decomposition

InNi Ni

Computed at

2023-03-18 00:11:51.231993

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: agm005487602).

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 agm005487602
data_agm005487602
_cell_length_a     5.58707
_cell_length_b     5.58707
_cell_length_c     4.40969
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       119.20835
_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 0.50000 0.00000 1.00000
  In2 In 0.50000 0.50000 0.00000 1.00000
  In3 In 0.50000 0.00000 0.00000 1.00000
  Ni1 Ni 0.00000 0.00000 0.25197 1.00000
  Ni2 Ni 0.00000 0.00000 0.74803 1.00000
  Ni3 Ni 0.66667 0.33333 0.50000 1.00000
  Ni4 Ni 0.33333 0.66667 0.50000 1.00000
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