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HEAS Data Platform · Materials Science Database

Na5SnO5

Alexandria ALEX

Alex-ID: agm003672645 · Space group: C2/m (#12)

Basic Information

Formula
Na5SnO5
Alex-ID
agm003672645
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
155.18
ų
Cell a
4.5507
Å
Cell b
5.9430
Å
Cell c
6.5510
Å
α angle
107.08
°
β angle
90.00
°
γ angle
112.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na5SnO5
Na
5.00 · 45.5%
Sn
1.00 · 9.1%
O
5.00 · 45.5%

Energy & Stability

Energy above hull
0.0593
eV/atom
Formation energy
-1.7217
eV/atom
Corrected total energy
-54.3280
eV
Raw total energy
-50.8166
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0280
eV
DOS at Fermi level
6.5673
Total magnetisation
1.0519
μB

Additional Information

Prototype ID

AB5C5_0_spg12

Decomposition

Na4SnO4 Na2O Na3O4

Computed at

2022-04-09 15:35:52.905803

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: agm003672645).

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 agm003672645
data_agm003672645
_cell_length_a     4.55073
_cell_length_b     5.94303
_cell_length_c     6.55102
_cell_angle_alpha  107.07600
_cell_angle_beta   90.00000
_cell_angle_gamma  112.51113
_cell_volume       155.18470
_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 0.69816 0.39633 0.32520 1.00000
  Na2 Na 0.67871 0.35742 0.85919 1.00000
  Na3 Na 0.00000 0.00000 0.50000 1.00000
  Na4 Na 0.32129 0.64258 0.14081 1.00000
  Na5 Na 0.30184 0.60367 0.67480 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
  O1 O 0.86478 0.72955 0.16000 1.00000
  O2 O 0.85317 0.70635 0.69995 1.00000
  O3 O 0.50000 0.00000 0.00000 1.00000
  O4 O 0.14683 0.29365 0.30005 1.00000
  O5 O 0.13522 0.27045 0.84000 1.00000
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