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NbSn3

Alexandria ALEX

Alex-ID: agm010142279 · Space group: Cmcm (#63)

Basic Information

Formula
NbSn3
Alex-ID
agm010142279
Elements
2
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
198.09
ų
Cell a
11.7249
Å
Cell b
11.7249
Å
Cell c
4.6694
Å
α angle
90.00
°
β angle
90.00
°
γ angle
162.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NbSn3
Nb
2.00 · 25.0%
Sn
6.00 · 75.0%

Energy & Stability

Energy above hull
0.1923
eV/atom
Formation energy
0.0874
eV/atom
Corrected total energy
-43.4571
eV
Raw total energy
-43.4571
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.3416
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_1738_spg63

Decomposition

NbSn2 Sn

Computed at

2024-03-17 17:32:39.433668

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: agm010142279).

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 agm010142279
data_agm010142279
_cell_length_a     11.72488
_cell_length_b     11.72488
_cell_length_c     4.66943
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  162.02586
_cell_volume       198.08830
_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 0.96097 0.03903 0.25000 1.00000
  Nb2 Nb 0.03903 0.96097 0.75000 1.00000
  Sn1 Sn 0.35579 0.64421 0.25000 1.00000
  Sn2 Sn 0.64421 0.35579 0.75000 1.00000
  Sn3 Sn 0.44272 0.55728 0.75000 1.00000
  Sn4 Sn 0.55728 0.44272 0.25000 1.00000
  Sn5 Sn 0.77905 0.22095 0.75000 1.00000
  Sn6 Sn 0.22095 0.77905 0.25000 1.00000
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