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NbIn5

Alexandria ALEX

Alex-ID: agm010177971 · Space group: Immm (#71)

Basic Information

Formula
NbIn5
Alex-ID
agm010177971
Elements
2
Sites
6
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
141.27
ų
Cell a
7.9302
Å
Cell b
7.9302
Å
Cell c
7.9302
Å
α angle
156.80
°
β angle
133.80
°
γ angle
52.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NbIn5
Nb
1.00 · 16.7%
In
5.00 · 83.3%

Energy & Stability

Energy above hull
0.1725
eV/atom
Formation energy
0.1647
eV/atom
Corrected total energy
-22.9295
eV
Raw total energy
-22.9295
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0385
eV
DOS at Fermi level
4.1018
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5_261_spg8

Decomposition

Nb7In In

Computed at

2024-03-07 05:34:06.782946

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: agm010177971).

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 agm010177971
data_agm010177971
_cell_length_a     7.93022
_cell_length_b     7.93022
_cell_length_c     7.93022
_cell_angle_alpha  156.79815
_cell_angle_beta   133.79875
_cell_angle_gamma  52.32006
_cell_volume       141.27050
_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 0.50000 0.50000 0.00000 1.00000
  In1 In 0.10005 0.84526 0.25479 1.00000
  In2 In 0.00000 0.50000 0.50000 1.00000
  In3 In 0.89995 0.15474 0.74521 1.00000
  In4 In 0.40953 0.15474 0.25479 1.00000
  In5 In 0.59047 0.84526 0.74521 1.00000
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