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Nb4InSn

Alexandria ALEX

Alex-ID: agm005770182 · Space group: F-43m (#216)

Basic Information

Formula
Nb4InSn
Alex-ID
agm005770182
Elements
3
Sites
6
Space group
F-43m (#216)
Crystal system
cubic
Volume
247.09
ų
Cell a
7.0436
Å
Cell b
7.0436
Å
Cell c
7.0436
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb4InSn
Nb
4.00 · 66.7%
In
1.00 · 16.7%
Sn
1.00 · 16.7%

Energy & Stability

Energy above hull
2.0031
eV/atom
Formation energy
1.8692
eV/atom
Corrected total energy
-35.8364
eV
Raw total energy
-35.8364
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.2836
Total magnetisation
0.9121
μB

Additional Information

Prototype ID

ABC4_20_spg216

Decomposition

Nb7In Nb3Sn In

Computed at

2023-07-30 18:01:06.759278

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: agm005770182).

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 agm005770182
data_agm005770182
_cell_length_a     7.04357
_cell_length_b     7.04357
_cell_length_c     7.04357
_cell_angle_alpha  60.00005
_cell_angle_beta   60.00005
_cell_angle_gamma  59.99999
_cell_volume       247.09475
_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 0.59089 0.22734 0.59089 1.00000
  Nb2 Nb 0.59089 0.59089 0.59089 1.00000
  Nb3 Nb 0.22734 0.59089 0.59089 1.00000
  Nb4 Nb 0.59089 0.59089 0.22734 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  Sn1 Sn 0.75000 0.75000 0.75000 1.00000
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