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Nb3Sn3Ir2

Alexandria ALEX

Alex-ID: agm002294543 · Space group: P-62m (#189)

Basic Information

Formula
Nb3Sn3Ir2
Alex-ID
agm002294543
Elements
3
Sites
8
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
151.12
ų
Cell a
2.9482
Å
Cell b
7.6932
Å
Cell c
7.6932
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb3Sn3Ir2
Nb
3.00 · 37.5%
Ir
2.00 · 25.0%
Sn
3.00 · 37.5%

Energy & Stability

Energy above hull
0.1552
eV/atom
Formation energy
-0.2855
eV/atom
Corrected total energy
-62.2234
eV
Raw total energy
-62.2234
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.7417
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_0_spg189

Decomposition

Nb6Sn5 NbSn2 NbSnIr

Computed at

2018-12-31 21:55:50

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: agm002294543).

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 agm002294543
data_agm002294543
_cell_length_a     2.94822
_cell_length_b     7.69323
_cell_length_c     7.69323
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       151.11531
_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 0.62388 0.62388 1.00000
  Nb2 Nb 0.50000 0.37612 0.00000 1.00000
  Nb3 Nb 0.50000 1.00000 0.37612 1.00000
  Ir1 Ir 0.00000 0.66667 0.33333 1.00000
  Ir2 Ir 0.00000 0.33333 0.66667 1.00000
  Sn1 Sn 0.00000 0.26377 0.26377 1.00000
  Sn2 Sn 0.00000 0.73623 1.00000 1.00000
  Sn3 Sn 0.00000 0.00000 0.73623 1.00000
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