Na5(SnTe3)2

Alexandria ALEX

Alex-ID: agm005654486 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula

Na5(SnTe3)2

Alex-ID

agm005654486

Elements

Sites

Space group

Pbam (#55)

Crystal system

orthorhombic

Volume

872.55

Å³

Cell a

4.7046

Cell b

12.2803

Cell c

15.1031

α angle

90.00

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Na5(SnTe3)2

10.00 · 38.5%

4.00 · 15.4%

12.00 · 46.2%

Energy & Stability

Energy above hull

0.0485

eV/atom

Formation energy

-0.5999

eV/atom

Corrected total energy

-82.5000

Raw total energy

-82.5000

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

4.8456

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A2B5C6_84_spg55

Decomposition

NaSn4Te5 Na4SnTe4 NaTe3

Computed at

2023-06-20 05:44:10.317125

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: agm005654486).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005654486
data_agm005654486
_cell_length_a     4.70457
_cell_length_b     12.28025
_cell_length_c     15.10308
_cell_angle_alpha  89.99998
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       872.55442
_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 0.50000 0.34556 0.50698 1.00000
  Na2 Na 0.50000 0.65444 0.49302 1.00000
  Na3 Na 0.50000 0.84556 0.99302 1.00000
  Na4 Na 0.50000 0.15444 0.00698 1.00000
  Na5 Na 0.50000 0.60090 0.22970 1.00000
  Na6 Na 0.50000 0.39910 0.77030 1.00000
  Na7 Na 0.50000 0.10090 0.27030 1.00000
  Na8 Na 0.50000 0.89910 0.72970 1.00000
  Na9 Na 0.50000 0.50000 0.00000 1.00000
  Na10 Na 0.50000 0.00000 0.50000 1.00000
  Sn1 Sn 0.00000 0.35129 0.28798 1.00000
  Sn2 Sn 0.00000 0.64871 0.71202 1.00000
  Sn3 Sn 0.00000 0.85129 0.21202 1.00000
  Sn4 Sn 0.00000 0.14871 0.78798 1.00000
  Te1 Te 0.00000 0.18545 0.41984 1.00000
  Te2 Te 0.00000 0.81455 0.58016 1.00000
  Te3 Te 0.00000 0.68545 0.08016 1.00000
  Te4 Te 0.00000 0.31455 0.91984 1.00000
  Te5 Te 0.50000 0.33962 0.17491 1.00000
  Te6 Te 0.50000 0.66038 0.82509 1.00000
  Te7 Te 0.50000 0.83962 0.32509 1.00000
  Te8 Te 0.50000 0.16038 0.67491 1.00000
  Te9 Te 0.00000 0.55272 0.36915 1.00000
  Te10 Te 0.00000 0.44728 0.63085 1.00000
  Te11 Te 0.00000 0.05272 0.13085 1.00000
  Te12 Te 0.00000 0.94728 0.86915 1.00000

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