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Na2SiSnTe5

Alexandria ALEX

Alex-ID: agm005151773 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Na2SiSnTe5
Alex-ID
agm005151773
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
588.89
ų
Cell a
3.9463
Å
Cell b
10.7383
Å
Cell c
14.1373
Å
α angle
90.00
°
β angle
90.00
°
γ angle
100.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2SiSnTe5
Na
4.00 · 22.2%
Si
2.00 · 11.1%
Sn
2.00 · 11.1%
Te
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0746
eV/atom
Formation energy
-0.3627
eV/atom
Corrected total energy
-62.0726
eV
Raw total energy
-62.0726
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0375
eV
DOS at Fermi level
7.2197
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

ABC2D5_78_spg36

Decomposition

Na4Si2SnTe6 Te SnTe

Computed at

2023-01-16 10:40:27.824827

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: agm005151773).

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 agm005151773
data_agm005151773
_cell_length_a     3.94633
_cell_length_b     10.73835
_cell_length_c     14.13726
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  100.58822
_cell_volume       588.89441
_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 0.88682 0.77363 0.81618 1.00000
  Na2 Na 0.12468 0.24936 0.67634 1.00000
  Na3 Na 0.11318 0.22637 0.31618 1.00000
  Na4 Na 0.87532 0.75064 0.17634 1.00000
  Si1 Si 0.56148 0.12296 0.92276 1.00000
  Si2 Si 0.43852 0.87704 0.42276 1.00000
  Sn1 Sn 0.77724 0.55448 0.54011 1.00000
  Sn2 Sn 0.22276 0.44552 0.04011 1.00000
  Te1 Te 0.35354 0.70708 0.99657 1.00000
  Te2 Te 0.67916 0.35833 0.88506 1.00000
  Te3 Te 0.50859 0.01718 0.76472 1.00000
  Te4 Te 0.28468 0.56936 0.69016 1.00000
  Te5 Te 0.96876 0.93752 0.53207 1.00000
  Te6 Te 0.64646 0.29292 0.49657 1.00000
  Te7 Te 0.32084 0.64167 0.38506 1.00000
  Te8 Te 0.49141 0.98282 0.26472 1.00000
  Te9 Te 0.71532 0.43064 0.19016 1.00000
  Te10 Te 0.03124 0.06248 0.03207 1.00000
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