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Na2Sn(H2N)6

Alexandria ALEX

Alex-ID: agm005263063 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Na2Sn(H2N)6
Alex-ID
agm005263063
Elements
4
Sites
21
Space group
R-3m (#166)
Crystal system
trigonal
Volume
195.25
ų
Cell a
8.5645
Å
Cell b
8.5645
Å
Cell c
8.5645
Å
α angle
36.12
°
β angle
36.12
°
γ angle
36.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2Sn(H2N)6
Na
2.00 · 9.5%
Sn
1.00 · 4.8%
H
12.00 · 57.1%
N
6.00 · 28.6%

Energy & Stability

Energy above hull
0.9439
eV/atom
Formation energy
0.4469
eV/atom
Corrected total energy
-83.8470
eV
Raw total energy
-83.8470
eV

Electronic Structure

Indirect band gap
1.2754
eV
Direct band gap
1.3358
eV
DOS at Fermi level
-0.0075
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6D12_30_spg148

Decomposition

NaH2N NaN3 Sn H3N

Computed at

2023-05-08 15:16:08.838094

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: agm005263063).

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 agm005263063
data_agm005263063
_cell_length_a     8.56451
_cell_length_b     8.56451
_cell_length_c     8.56451
_cell_angle_alpha  36.11607
_cell_angle_beta   36.11607
_cell_angle_gamma  36.11607
_cell_volume       195.25174
_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
  Na1 Na 0.19691 0.19691 0.19691 1.00000
  Na2 Na 0.80309 0.80309 0.80309 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
  H1 H 0.35293 0.35228 0.53469 1.00000
  H2 H 0.53469 0.35293 0.35228 1.00000
  H3 H 0.35228 0.53469 0.35293 1.00000
  H4 H 0.64707 0.64772 0.46531 1.00000
  H5 H 0.46531 0.64707 0.64772 1.00000
  H6 H 0.64772 0.46531 0.64707 1.00000
  H7 H 0.00001 0.57298 0.42719 1.00000
  H8 H 0.42719 0.00001 0.57298 1.00000
  H9 H 0.57298 0.42719 0.00001 1.00000
  H10 H 0.99999 0.42702 0.57281 1.00000
  H11 H 0.57281 0.99999 0.42702 1.00000
  H12 H 0.42702 0.57281 0.99999 1.00000
  N1 N 0.19440 0.19240 0.91310 1.00000
  N2 N 0.91310 0.19440 0.19240 1.00000
  N3 N 0.19240 0.91310 0.19440 1.00000
  N4 N 0.80560 0.80760 0.08690 1.00000
  N5 N 0.08690 0.80560 0.80760 1.00000
  N6 N 0.80760 0.08690 0.80560 1.00000
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