Navigation

HEAS Data Platform · Materials Science Database

Na2SnTeSe5

Alexandria ALEX

Alex-ID: agm005155003 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Na2SnTeSe5
Alex-ID
agm005155003
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
520.98
ų
Cell a
4.0688
Å
Cell b
9.7082
Å
Cell c
13.4886
Å
α angle
90.00
°
β angle
90.00
°
γ angle
102.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2SnTeSe5
Na
4.00 · 22.2%
Sn
2.00 · 11.1%
Te
2.00 · 11.1%
Se
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0137
eV/atom
Formation energy
-0.5200
eV/atom
Corrected total energy
-63.8312
eV
Raw total energy
-63.8311
eV

Electronic Structure

Indirect band gap
0.4253
eV
Direct band gap
0.5103
eV
DOS at Fermi level
0.0832
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_210_spg36

Decomposition

SnSe2 Na2TeSe3

Computed at

2023-01-16 10:47:16.211941

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: agm005155003).

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 agm005155003
data_agm005155003
_cell_length_a     4.06879
_cell_length_b     9.70821
_cell_length_c     13.48860
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  102.09620
_cell_volume       520.97864
_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 0.89191 0.78383 0.82966 1.00000
  Na2 Na 0.09165 0.18330 0.64958 1.00000
  Na3 Na 0.10809 0.21617 0.32966 1.00000
  Na4 Na 0.90835 0.81670 0.14958 1.00000
  Sn1 Sn 0.57772 0.15545 0.92319 1.00000
  Sn2 Sn 0.42228 0.84455 0.42319 1.00000
  Te1 Te 0.75988 0.51975 0.54420 1.00000
  Te2 Te 0.24012 0.48025 0.04420 1.00000
  Se1 Se 0.36813 0.73626 0.99259 1.00000
  Se2 Se 0.71063 0.42126 0.88691 1.00000
  Se3 Se 0.50454 0.00908 0.76943 1.00000
  Se4 Se 0.25168 0.50336 0.68385 1.00000
  Se5 Se 0.94337 0.88674 0.54457 1.00000
  Se6 Se 0.63187 0.26374 0.49259 1.00000
  Se7 Se 0.28937 0.57874 0.38691 1.00000
  Se8 Se 0.49546 0.99092 0.26943 1.00000
  Se9 Se 0.74832 0.49664 0.18385 1.00000
  Se10 Se 0.05663 0.11326 0.04457 1.00000
Get direct link