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NbSnH6

Alexandria ALEX

Alex-ID: agm076014682 · Space group: Cm (#8)

Basic Information

Formula
NbSnH6
Alex-ID
agm076014682
Elements
3
Sites
8
Space group
Cm (#8)
Crystal system
monoclinic
Volume
76.09
ų
Cell a
5.1548
Å
Cell b
6.3666
Å
Cell c
5.1543
Å
α angle
52.43
°
β angle
35.87
°
γ angle
52.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NbSnH6
Nb
1.00 · 12.5%
Sn
1.00 · 12.5%
H
6.00 · 75.0%

Energy & Stability

Energy above hull
0.1536
eV/atom
Formation energy
0.0151
eV/atom
Corrected total energy
-33.3901
eV
Raw total energy
-33.3901
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.1106
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_2187_spg160

Decomposition

SnH2 NbH2 H2

Computed at

2025-06-26 22:09:33

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: agm076014682).

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 agm076014682
data_agm076014682
_cell_length_a     5.15483
_cell_length_b     6.36663
_cell_length_c     5.15433
_cell_angle_alpha  52.42738
_cell_angle_beta   35.87458
_cell_angle_gamma  52.41723
_cell_volume       76.08666
_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 0.11315 0.28952 0.48920 1.00000
  Sn1 Sn 0.93824 0.89189 0.31502 1.00000
  H1 H 0.58317 0.48291 0.95974 1.00000
  H2 H 0.55543 0.19054 0.93167 1.00000
  H3 H 0.25968 0.36359 0.63488 1.00000
  H4 H 0.84857 0.59641 0.22496 1.00000
  H5 H 0.85466 0.46803 0.22099 1.00000
  H6 H 0.09710 0.96711 0.47354 1.00000
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