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Na2AlSnO4

Alexandria ALEX

Alex-ID: agm004763705 · Space group: I-4 (#82)

Alexandria Database API

Basic Information

Formula
Na2AlSnO4
Alex-ID
agm004763705
Elements
4
Sites
8
Space group
I-4 (#82)
Crystal system
tetragonal
Volume
119.19
ų
Cell a
5.2486
Å
Cell b
5.2487
Å
Cell c
5.7001
Å
α angle
117.41
°
β angle
117.42
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2AlSnO4
Na
2.00 · 25.0%
Al
1.00 · 12.5%
Sn
1.00 · 12.5%
O
4.00 · 50.0%

Energy & Stability

Energy above hull
0.1752
eV/atom
Formation energy
-2.2760
eV/atom
Corrected total energy
-48.4271
eV
Raw total energy
-45.6180
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.9229
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_415_spg82

Decomposition

NaAlO2 Na2SnO3 SnO

Computed at

2022-07-18 21:46:41.318733

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: agm004763705).

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 agm004763705
data_agm004763705
_cell_length_a     5.24859
_cell_length_b     5.24872
_cell_length_c     5.70007
_cell_angle_alpha  117.40681
_cell_angle_beta   117.41647
_cell_angle_gamma  89.99814
_cell_volume       119.18747
_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 0.48594 0.98593 0.97184 1.00000
  Na2 Na 0.23596 0.23591 0.47184 1.00000
  Al1 Al 0.98584 0.48587 0.97177 1.00000
  Sn1 Sn 0.73591 0.73589 0.47175 1.00000
  O1 O 0.69077 0.59529 0.74396 1.00000
  O2 O 0.87646 0.41848 0.19946 1.00000
  O3 O 0.32297 0.78093 0.19948 1.00000
  O4 O 0.05319 0.14876 0.74401 1.00000
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