Navigation

HEAS Data Platform · Materials Science Database

NaSnH3

Alexandria ALEX

Alex-ID: agm079084307 · Space group: P2_1/m (#11)

Basic Information

Formula
NaSnH3
Alex-ID
agm079084307
Elements
3
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
163.38
ų
Cell a
5.0743
Å
Cell b
5.7991
Å
Cell c
5.7121
Å
α angle
90.52
°
β angle
76.43
°
γ angle
90.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaSnH3
Na
2.00 · 20.0%
Sn
2.00 · 20.0%
H
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0844
eV/atom
Formation energy
-0.0565
eV/atom
Corrected total energy
-30.6473
eV
Raw total energy
-30.6473
eV

Electronic Structure

Indirect band gap
2.3697
eV
Direct band gap
2.3880
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_4944_spg11

Decomposition

NaSn2 NaH7 NaH

Computed at

2025-05-26 21:47:17

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: agm079084307).

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 agm079084307
data_agm079084307
_cell_length_a     5.07433
_cell_length_b     5.79914
_cell_length_c     5.71206
_cell_angle_alpha  90.51501
_cell_angle_beta   76.42870
_cell_angle_gamma  90.50916
_cell_volume       163.38361
_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 0.74283 0.25099 0.43946 1.00000
  Na2 Na 0.25717 0.74901 0.56054 1.00000
  Sn1 Sn 0.20463 0.25116 0.90628 1.00000
  Sn2 Sn 0.79537 0.74884 0.09372 1.00000
  H1 H 0.07744 0.24773 0.63131 1.00000
  H2 H 0.92256 0.75227 0.36869 1.00000
  H3 H 0.54955 0.96682 0.23702 1.00000
  H4 H 0.45045 0.03318 0.76298 1.00000
  H5 H 0.45010 0.47083 0.76317 1.00000
  H6 H 0.54990 0.52917 0.23683 1.00000
Get direct link