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Na2Sn3Se7

Alexandria ALEX

Alex-ID: agm101855104 · Space group: P1 (#1)

Basic Information

Formula
Na2Sn3Se7
Alex-ID
agm101855104
Elements
3
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
370.86
ų
Cell a
7.6421
Å
Cell b
6.7635
Å
Cell c
10.0475
Å
α angle
80.37
°
β angle
66.78
°
γ angle
51.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2Sn3Se7
Na
2.00 · 16.7%
Sn
3.00 · 25.0%
Se
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0820
eV/atom
Formation energy
-0.4847
eV/atom
Corrected total energy
-44.8971
eV
Raw total energy
-44.8971
eV

Electronic Structure

Indirect band gap
1.1268
eV
Direct band gap
1.2146
eV
DOS at Fermi level
-0.0073
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_761_spg1

Decomposition

Na2SnSe3 SnSe2

Computed at

2025-05-17 03:51:04

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: agm101855104).

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 agm101855104
data_agm101855104
_cell_length_a     7.64209
_cell_length_b     6.76348
_cell_length_c     10.04752
_cell_angle_alpha  80.36722
_cell_angle_beta   66.77635
_cell_angle_gamma  51.42231
_cell_volume       370.85723
_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 0.61388 0.64393 0.18145 1.00000
  Na2 Na 0.50035 0.23429 0.81875 1.00000
  Sn1 Sn 0.08516 0.99163 0.97914 1.00000
  Sn2 Sn 0.92617 0.85764 0.35457 1.00000
  Sn3 Sn 0.06403 0.29114 0.63307 1.00000
  Se1 Se 0.44342 0.52461 0.52241 1.00000
  Se2 Se 0.03480 0.65152 0.09176 1.00000
  Se3 Se 0.12224 0.09900 0.20014 1.00000
  Se4 Se 0.47612 0.28997 0.34663 1.00000
  Se5 Se 0.07474 0.64440 0.72280 1.00000
  Se6 Se 0.73016 0.38418 0.91744 1.00000
  Se7 Se 0.42892 0.88770 0.73184 1.00000
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