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Ta5(Nb2Sn)2

Alexandria ALEX

Alex-ID: agm005676347 · Space group: P-1 (#2)

Basic Information

Formula
Ta5(Nb2Sn)2
Alex-ID
agm005676347
Elements
3
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
209.04
ų
Cell a
2.9495
Å
Cell b
10.6420
Å
Cell c
7.5250
Å
α angle
83.23
°
β angle
74.93
°
γ angle
66.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta5(Nb2Sn)2
Ta
5.00 · 45.5%
Nb
4.00 · 36.4%
Sn
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0855
eV/atom
Formation energy
-0.0151
eV/atom
Corrected total energy
-107.7143
eV
Raw total energy
-107.7143
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.0467
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_613_spg12

Decomposition

Ta3Sn Nb3Sn Ta

Computed at

2023-06-22 05:32:56.665364

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: agm005676347).

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 agm005676347
data_agm005676347
_cell_length_a     2.94945
_cell_length_b     10.64203
_cell_length_c     7.52501
_cell_angle_alpha  83.23137
_cell_angle_beta   74.92519
_cell_angle_gamma  66.44514
_cell_volume       209.03906
_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
  Ta1 Ta 0.94290 0.09317 0.63720 1.00000
  Ta2 Ta 0.05710 0.90683 0.36280 1.00000
  Ta3 Ta 0.73203 0.64758 0.43887 1.00000
  Ta4 Ta 0.50000 0.00000 0.00000 1.00000
  Ta5 Ta 0.26797 0.35242 0.56113 1.00000
  Nb1 Nb 0.41499 0.17111 0.27723 1.00000
  Nb2 Nb 0.82537 0.27153 0.91648 1.00000
  Nb3 Nb 0.58501 0.82889 0.72277 1.00000
  Nb4 Nb 0.17463 0.72847 0.08352 1.00000
  Sn1 Sn 0.74607 0.44427 0.20706 1.00000
  Sn2 Sn 0.25393 0.55573 0.79294 1.00000
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