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HEAS Data Platform · Materials Science Database

Na3Ni2SnO6

Alexandria ALEX

Alex-ID: agm034313609 · Space group: C2/m (#12)

Basic Information

Formula
Na3Ni2SnO6
Alex-ID
agm034313609
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
135.49
ų
Cell a
7.2268
Å
Cell b
7.2268
Å
Cell c
6.4714
Å
α angle
74.02
°
β angle
105.98
°
γ angle
155.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3Ni2SnO6
Na
3.00 · 25.0%
Ni
2.00 · 16.7%
Sn
1.00 · 8.3%
O
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0264
eV/atom
Formation energy
-1.5614
eV/atom
Corrected total energy
-68.0136
eV
Raw total energy
-59.4719
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0251
eV
DOS at Fermi level
5.5809
Total magnetisation
3.0000
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

NaNiO2 Na2NiSnO4

Computed at

2025-02-28 03:53:15

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: agm034313609).

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 agm034313609
data_agm034313609
_cell_length_a     7.22677
_cell_length_b     7.22677
_cell_length_c     6.47142
_cell_angle_alpha  74.02052
_cell_angle_beta   105.97948
_cell_angle_gamma  155.30379
_cell_volume       135.48616
_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 0.00000 0.00000 0.00000 1.00000
  Na2 Na 0.32612 0.67388 0.67366 1.00000
  Na3 Na 0.67388 0.32612 0.32634 1.00000
  Ni1 Ni 0.32983 0.67017 0.15690 1.00000
  Ni2 Ni 0.67017 0.32983 0.84310 1.00000
  Sn1 Sn 0.00000 0.00000 0.50000 1.00000
  O1 O 0.84565 0.15435 0.38659 1.00000
  O2 O 0.17579 0.82421 0.05123 1.00000
  O3 O 0.15435 0.84565 0.61341 1.00000
  O4 O 0.50269 0.49731 0.72329 1.00000
  O5 O 0.49731 0.50269 0.27671 1.00000
  O6 O 0.82421 0.17579 0.94877 1.00000
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