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Nb2Tc3Sn

Alexandria ALEX

Alex-ID: agm017889027 · Space group: Cmmm (#65)

Basic Information

Formula
Nb2Tc3Sn
Alex-ID
agm017889027
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
199.33
ų
Cell a
7.1855
Å
Cell b
7.1855
Å
Cell c
6.4373
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb2Tc3Sn
Nb
4.00 · 33.3%
Tc
6.00 · 50.0%
Sn
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0467
eV/atom
Formation energy
-0.2043
eV/atom
Corrected total energy
-112.9325
eV
Raw total energy
-112.9325
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0359
eV
DOS at Fermi level
9.5172
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_229_spg2

Decomposition

Nb2Tc3Sn

Computed at

2025-03-05 06:45:20

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: agm017889027).

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 agm017889027
data_agm017889027
_cell_length_a     7.18554
_cell_length_b     7.18554
_cell_length_c     6.43725
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.14914
_cell_volume       199.33281
_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 0.50000 1.00000
  Nb2 Nb 0.50000 0.50000 0.00000 1.00000
  Nb3 Nb 0.83321 0.16679 0.00000 1.00000
  Nb4 Nb 0.16679 0.83321 0.00000 1.00000
  Tc1 Tc 0.33467 0.66533 0.24321 1.00000
  Tc2 Tc 0.00000 0.00000 0.76025 1.00000
  Tc3 Tc 0.66533 0.33467 0.75679 1.00000
  Tc4 Tc 0.33467 0.66533 0.75679 1.00000
  Tc5 Tc 0.66533 0.33467 0.24321 1.00000
  Tc6 Tc 0.00000 0.00000 0.23975 1.00000
  Sn1 Sn 0.83743 0.16257 0.50000 1.00000
  Sn2 Sn 0.16257 0.83743 0.50000 1.00000
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