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Na2Sn2C3(O2F)3

Alexandria ALEX

Alex-ID: agm003240482 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
Na2Sn2C3(O2F)3
Alex-ID
agm003240482
Elements
5
Sites
32
Space group
P-1 (#2)
Crystal system
triclinic
Volume
480.81
ų
Cell a
6.1359
Å
Cell b
8.9282
Å
Cell c
9.3866
Å
α angle
71.25
°
β angle
82.63
°
γ angle
82.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2Sn2C3(O2F)3
Na
4.00 · 12.5%
Sn
4.00 · 12.5%
C
6.00 · 18.8%
O
12.00 · 37.5%
F
6.00 · 18.8%

Energy & Stability

Energy above hull
0.0517
eV/atom
Formation energy
-2.0335
eV/atom
Corrected total energy
-209.7236
eV
Raw total energy
-201.2961
eV

Electronic Structure

Indirect band gap
2.5397
eV
Direct band gap
2.5803
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3D3E6_0_spg2

Decomposition

NaF SnO2 Na2SnF6 CO2 C

Computed at

2021-12-13 07:34:17.917014

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: agm003240482).

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 agm003240482
data_agm003240482
_cell_length_a     6.13589
_cell_length_b     8.92818
_cell_length_c     9.38657
_cell_angle_alpha  71.24868
_cell_angle_beta   82.63198
_cell_angle_gamma  82.61307
_cell_volume       480.81095
_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 0.70452 0.03713 0.58340 1.00000
  Na2 Na 0.85930 0.74228 0.37205 1.00000
  Na3 Na 0.14070 0.25772 0.62795 1.00000
  Na4 Na 0.29548 0.96287 0.41660 1.00000
  Sn1 Sn 0.83853 0.57111 0.81279 1.00000
  Sn2 Sn 0.82268 0.13876 0.13924 1.00000
  Sn3 Sn 0.17732 0.86124 0.86076 1.00000
  Sn4 Sn 0.16147 0.42889 0.18721 1.00000
  C1 C 0.41197 0.61159 0.33349 1.00000
  C2 C 0.39969 0.49442 0.72653 1.00000
  C3 C 0.41392 0.07376 0.98987 1.00000
  C4 C 0.58608 0.92624 0.01013 1.00000
  C5 C 0.58803 0.38841 0.66651 1.00000
  C6 C 0.60031 0.50558 0.27347 1.00000
  O1 O 0.78734 0.41185 0.67937 1.00000
  O2 O 0.45803 0.58987 0.78726 1.00000
  O3 O 0.75476 0.92318 0.07870 1.00000
  O4 O 0.45105 0.18091 0.04138 1.00000
  O5 O 0.54895 0.81909 0.95862 1.00000
  O6 O 0.79539 0.52369 0.28935 1.00000
  O7 O 0.46261 0.71018 0.38918 1.00000
  O8 O 0.24524 0.07682 0.92130 1.00000
  O9 O 0.21266 0.58815 0.32063 1.00000
  O10 O 0.54197 0.41013 0.21274 1.00000
  O11 O 0.20461 0.47631 0.71065 1.00000
  O12 O 0.53739 0.28982 0.61082 1.00000
  F1 F 0.13989 0.23649 0.38655 1.00000
  F2 F 0.86011 0.76351 0.61345 1.00000
  F3 F 0.94211 0.04234 0.74075 1.00000
  F4 F 0.05789 0.95766 0.25925 1.00000
  F5 F 0.36145 0.95748 0.65345 1.00000
  F6 F 0.63855 0.04252 0.34655 1.00000
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