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Nb3Tc4Sn

Alexandria ALEX

Alex-ID: agm050871973 · Space group: I4/mmm (#139)

Basic Information

Formula
Nb3Tc4Sn
Alex-ID
agm050871973
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
132.03
ų
Cell a
7.1924
Å
Cell b
7.1924
Å
Cell c
7.1924
Å
α angle
143.31
°
β angle
143.31
°
γ angle
52.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb3Tc4Sn
Nb
3.00 · 37.5%
Tc
4.00 · 50.0%
Sn
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0080
eV/atom
Formation energy
-0.2659
eV/atom
Corrected total energy
-77.8036
eV
Raw total energy
-77.8036
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.2576
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_344_spg139

Decomposition

Nb2Tc3Sn NbTc

Computed at

2024-11-02 03:03:37.820577

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: agm050871973).

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 agm050871973
data_agm050871973
_cell_length_a     7.19236
_cell_length_b     7.19236
_cell_length_c     7.19236
_cell_angle_alpha  143.30741
_cell_angle_beta   143.30741
_cell_angle_gamma  52.86423
_cell_volume       132.03208
_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 0.50000 0.00000 1.00000
  Nb2 Nb 0.24750 0.24750 0.00000 1.00000
  Nb3 Nb 0.75250 0.75250 0.00000 1.00000
  Tc1 Tc 0.87036 0.37036 0.50000 1.00000
  Tc2 Tc 0.12964 0.62964 0.50000 1.00000
  Tc3 Tc 0.62964 0.12964 0.50000 1.00000
  Tc4 Tc 0.37036 0.87036 0.50000 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
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