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Nb3(SnRu)2

Alexandria ALEX

Alex-ID: agm008936616 · Space group: C2/m (#12)

Basic Information

Formula
Nb3(SnRu)2
Alex-ID
agm008936616
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
129.09
ų
Cell a
6.5073
Å
Cell b
6.5073
Å
Cell c
7.5009
Å
α angle
64.64
°
β angle
64.64
°
γ angle
26.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb3(SnRu)2
Nb
3.00 · 42.9%
Sn
2.00 · 28.6%
Ru
2.00 · 28.6%

Energy & Stability

Energy above hull
0.2328
eV/atom
Formation energy
-0.0418
eV/atom
Corrected total energy
-57.0594
eV
Raw total energy
-57.0594
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.9602
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_240_spg2

Decomposition

Nb4SnRu2 NbSn2 Sn7Ru3

Computed at

2024-03-07 05:34:45.004830

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: agm008936616).

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 agm008936616
data_agm008936616
_cell_length_a     6.50729
_cell_length_b     6.50729
_cell_length_c     7.50092
_cell_angle_alpha  64.63730
_cell_angle_beta   64.63730
_cell_angle_gamma  26.91718
_cell_volume       129.09139
_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 0.37699 0.37699 0.43836 1.00000
  Nb3 Nb 0.62301 0.62301 0.56164 1.00000
  Sn1 Sn 0.11335 0.11335 0.21542 1.00000
  Sn2 Sn 0.88665 0.88665 0.78458 1.00000
  Ru1 Ru 0.19559 0.19559 0.78711 1.00000
  Ru2 Ru 0.80441 0.80441 0.21289 1.00000
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