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Nb3SnH

Alexandria ALEX

Alex-ID: agm003075673 · Space group: C2/m (#12)

Basic Information

Formula
Nb3SnH
Alex-ID
agm003075673
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
158.97
ų
Cell a
14.3360
Å
Cell b
5.5800
Å
Cell c
5.5800
Å
α angle
131.40
°
β angle
143.33
°
γ angle
36.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb3SnH
H
2.00 · 20.0%
Nb
6.00 · 60.0%
Sn
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1966
eV/atom
Formation energy
-0.0796
eV/atom
Corrected total energy
-75.6995
eV
Raw total energy
-75.6995
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0426
eV
DOS at Fermi level
6.3039
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_1506_spg12

Decomposition

Nb3SnH

Computed at

2016-01-28 20:14:28

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: agm003075673).

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 agm003075673
data_agm003075673
_cell_length_a     14.33602
_cell_length_b     5.58000
_cell_length_c     5.58000
_cell_angle_alpha  131.39607
_cell_angle_beta   143.33444
_cell_angle_gamma  36.66556
_cell_volume       158.96803
_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
  H1 H 0.96074 0.86551 0.13449 1.00000
  H2 H 0.03926 0.13449 0.86551 1.00000
  Nb1 Nb 0.80793 0.32099 0.67901 1.00000
  Nb2 Nb 0.19207 0.67901 0.32099 1.00000
  Nb3 Nb 0.94310 0.43339 0.56661 1.00000
  Nb4 Nb 0.05690 0.56661 0.43339 1.00000
  Nb5 Nb 0.31542 0.79628 0.20372 1.00000
  Nb6 Nb 0.68458 0.20372 0.79628 1.00000
  Sn1 Sn 0.57465 0.04710 0.95290 1.00000
  Sn2 Sn 0.42535 0.95290 0.04710 1.00000
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