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NdIn3Ni

Alexandria ALEX

Alex-ID: agm070534935 · Space group: I4mm (#107)

Basic Information

Formula
NdIn3Ni
Alex-ID
agm070534935
Elements
3
Sites
5
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
118.13
ų
Cell a
6.4303
Å
Cell b
6.4303
Å
Cell c
6.4303
Å
α angle
137.91
°
β angle
137.91
°
γ angle
61.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdIn3Ni
Nd
1.00 · 20.0%
In
3.00 · 60.0%
Ni
1.00 · 20.0%

Energy & Stability

Energy above hull
0.0510
eV/atom
Formation energy
-0.3311
eV/atom
Corrected total energy
-20.5208
eV
Raw total energy
-20.5208
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0045
eV
DOS at Fermi level
2.4177
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_908_spg42

Decomposition

Nd(In3Ni2)2 NdInNi4 NdIn3

Computed at

2025-04-15 20:33:06

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: agm070534935).

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 agm070534935
data_agm070534935
_cell_length_a     6.43033
_cell_length_b     6.43033
_cell_length_c     6.43033
_cell_angle_alpha  137.91401
_cell_angle_beta   137.91401
_cell_angle_gamma  61.03473
_cell_volume       118.12927
_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
  Nd1 Nd 0.00019 0.00019 0.00000 1.00000
  In1 In 0.24466 0.74466 0.50000 1.00000
  In2 In 0.42591 0.42591 0.00000 1.00000
  In3 In 0.74466 0.24466 0.50000 1.00000
  Ni1 Ni 0.64809 0.64809 1.00000 1.00000
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