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HEAS Data Platform · Materials Science Database

NbIn2Ni3

Alexandria ALEX

Alex-ID: agm012728161 · Space group: Cmmm (#65)

Basic Information

Formula
NbIn2Ni3
Alex-ID
agm012728161
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
186.84
ų
Cell a
7.1191
Å
Cell b
7.1191
Å
Cell c
6.2157
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NbIn2Ni3
Nb
2.00 · 16.7%
In
4.00 · 33.3%
Ni
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0677
eV/atom
Formation energy
-0.1297
eV/atom
Corrected total energy
-67.4783
eV
Raw total energy
-67.4783
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0271
eV
DOS at Fermi level
7.4679
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_936_spg15

Decomposition

In NbNi3

Computed at

2025-04-14 04:39:01

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: agm012728161).

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 agm012728161
data_agm012728161
_cell_length_a     7.11906
_cell_length_b     7.11906
_cell_length_c     6.21567
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.62205
_cell_volume       186.83934
_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
  Nb1 Nb 0.34027 0.65973 0.00000 1.00000
  Nb2 Nb 0.65973 0.34027 0.00000 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  In2 In 0.00000 0.00000 0.50000 1.00000
  In3 In 0.33505 0.66495 0.50000 1.00000
  In4 In 0.66495 0.33505 0.50000 1.00000
  Ni1 Ni 0.81938 0.18062 0.78376 1.00000
  Ni2 Ni 0.50000 0.50000 0.24164 1.00000
  Ni3 Ni 0.18062 0.81938 0.21624 1.00000
  Ni4 Ni 0.81938 0.18062 0.21624 1.00000
  Ni5 Ni 0.18062 0.81938 0.78376 1.00000
  Ni6 Ni 0.50000 0.50000 0.75836 1.00000
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