K5(SnTe3)2

Alexandria ALEX

Alex-ID: agm005654513 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula

K5(SnTe3)2

Alex-ID

agm005654513

Elements

Sites

Space group

Pbam (#55)

Crystal system

orthorhombic

Volume

1,080.06

Å³

Cell a

4.9897

Cell b

13.6166

Cell c

15.8967

α angle

90.00

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

K5(SnTe3)2

10.00 · 38.5%

4.00 · 15.4%

12.00 · 46.2%

Energy & Stability

Energy above hull

0.0099

eV/atom

Formation energy

-0.7589

eV/atom

Corrected total energy

-84.4635

Raw total energy

-84.4635

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

4.8639

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A2B5C6_72_spg55

Decomposition

K3SnTe3 K2SnTe3

Computed at

2023-06-19 18:41:33.056044

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: agm005654513).

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 agm005654513
data_agm005654513
_cell_length_a     4.98969
_cell_length_b     13.61663
_cell_length_c     15.89668
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1080.06404
_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
  K1 K 0.50000 0.32443 0.49065 1.00000
  K2 K 0.50000 0.67557 0.50935 1.00000
  K3 K 0.50000 0.82443 0.00935 1.00000
  K4 K 0.50000 0.17557 0.99065 1.00000
  K5 K 0.50000 0.56727 0.25385 1.00000
  K6 K 0.50000 0.43273 0.74615 1.00000
  K7 K 0.50000 0.06727 0.24615 1.00000
  K8 K 0.50000 0.93273 0.75385 1.00000
  K9 K 0.50000 0.50000 0.00000 1.00000
  K10 K 0.50000 0.00000 0.50000 1.00000
  Sn1 Sn 0.00000 0.31755 0.28438 1.00000
  Sn2 Sn 0.00000 0.68245 0.71562 1.00000
  Sn3 Sn 0.00000 0.81755 0.21562 1.00000
  Sn4 Sn 0.00000 0.18245 0.78438 1.00000
  Te1 Te 0.00000 0.15322 0.39243 1.00000
  Te2 Te 0.00000 0.84678 0.60757 1.00000
  Te3 Te 0.00000 0.65322 0.10757 1.00000
  Te4 Te 0.00000 0.34678 0.89243 1.00000
  Te5 Te 0.50000 0.31745 0.18448 1.00000
  Te6 Te 0.50000 0.68255 0.81552 1.00000
  Te7 Te 0.50000 0.81745 0.31552 1.00000
  Te8 Te 0.50000 0.18255 0.68448 1.00000
  Te9 Te 0.00000 0.47770 0.39697 1.00000
  Te10 Te 0.00000 0.52230 0.60303 1.00000
  Te11 Te 0.00000 0.97770 0.10303 1.00000
  Te12 Te 0.00000 0.02230 0.89697 1.00000

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