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Nb3Sn2Au3

Alexandria ALEX

Alex-ID: agm010068673 · Space group: Cm (#8)

Basic Information

Formula
Nb3Sn2Au3
Alex-ID
agm010068673
Elements
3
Sites
8
Space group
Cm (#8)
Crystal system
monoclinic
Volume
152.78
ų
Cell a
5.5128
Å
Cell b
5.5128
Å
Cell c
8.7224
Å
α angle
62.55
°
β angle
62.55
°
γ angle
41.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb3Sn2Au3
Nb
3.00 · 37.5%
Sn
2.00 · 25.0%
Au
3.00 · 37.5%

Energy & Stability

Energy above hull
0.1542
eV/atom
Formation energy
-0.0207
eV/atom
Corrected total energy
-48.2124
eV
Raw total energy
-48.2124
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0560
eV
DOS at Fermi level
5.0619
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_265_spg8

Decomposition

Nb3Au2 SnAu Nb3Sn

Computed at

2024-03-31 07:00:54

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: agm010068673).

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 agm010068673
data_agm010068673
_cell_length_a     5.51279
_cell_length_b     5.51279
_cell_length_c     8.72244
_cell_angle_alpha  62.55385
_cell_angle_beta   62.55385
_cell_angle_gamma  41.48237
_cell_volume       152.78075
_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 0.50584 0.50584 0.25745 1.00000
  Nb2 Nb 0.49248 0.49248 0.76260 1.00000
  Nb3 Nb 0.25482 0.25482 0.11113 1.00000
  Sn1 Sn 0.00845 0.00845 0.00561 1.00000
  Sn2 Sn 0.99773 0.99773 0.50636 1.00000
  Au1 Au 0.24544 0.24544 0.61888 1.00000
  Au2 Au 0.74811 0.74811 0.36498 1.00000
  Au3 Au 0.74744 0.74744 0.87301 1.00000
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