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NbSnPd

Alexandria ALEX

Alex-ID: agm005694470 · Space group: C2/m (#12)

Basic Information

Formula
NbSnPd
Alex-ID
agm005694470
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
111.71
ų
Cell a
4.7481
Å
Cell b
5.6778
Å
Cell c
5.2391
Å
α angle
68.69
°
β angle
63.06
°
γ angle
65.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NbSnPd
Nb
2.00 · 33.3%
Sn
2.00 · 33.3%
Pd
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1897
eV/atom
Formation energy
-0.1962
eV/atom
Corrected total energy
-39.7079
eV
Raw total energy
-39.7079
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0492
eV
DOS at Fermi level
4.6918
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_10623_spg12

Decomposition

Nb3Sn SnPd NbPd2

Computed at

2023-06-17 21:50:09.101709

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: agm005694470).

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 agm005694470
data_agm005694470
_cell_length_a     4.74812
_cell_length_b     5.67784
_cell_length_c     5.23911
_cell_angle_alpha  68.69302
_cell_angle_beta   63.05591
_cell_angle_gamma  65.28501
_cell_volume       111.70728
_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 0.01379 0.03403 0.87228 1.00000
  Nb2 Nb 0.33361 0.08702 0.17965 1.00000
  Sn1 Sn 0.67372 0.06046 0.52599 1.00000
  Sn2 Sn 0.67369 0.56048 0.02602 1.00000
  Pd1 Pd 0.00517 0.58206 0.34147 1.00000
  Pd2 Pd 0.34227 0.53898 0.71039 1.00000
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