Sn(Te3Pb2)2

Alexandria ALEX

Alex-ID: agm006107902 · Space group: Cc (#9)

Alexandria Database API

Basic Information

Formula

Sn(Te3Pb2)2

Alex-ID

agm006107902

Elements

Sites

Space group

Cc (#9)

Crystal system

monoclinic

Volume

915.59

Å³

Cell a

8.3061

Cell b

9.3047

Cell c

13.9864

α angle

75.80

β angle

72.73

γ angle

63.49

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Sn(Te3Pb2)2

2.00 · 9.1%

12.00 · 54.5%

8.00 · 36.4%

Energy & Stability

Energy above hull

0.1006

eV/atom

Formation energy

-0.2482

eV/atom

Corrected total energy

-80.8335

Raw total energy

-80.8335

Electronic Structure

Indirect band gap

0.3402

Direct band gap

0.6042

DOS at Fermi level

0.6812

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB4C6_63_spg9

Decomposition

SnTe TePb Te

Computed at

2023-10-09 07:17:17

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: agm006107902).

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 agm006107902
data_agm006107902
_cell_length_a     8.30614
_cell_length_b     9.30468
_cell_length_c     13.98638
_cell_angle_alpha  75.79635
_cell_angle_beta   72.72637
_cell_angle_gamma  63.49077
_cell_volume       915.58656
_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
  Sn1 Sn 0.69563 0.78121 0.39404 1.00000
  Sn2 Sn 0.12912 0.28121 0.89404 1.00000
  Te1 Te 0.42904 0.52398 0.14313 1.00000
  Te2 Te 0.90384 0.02398 0.64313 1.00000
  Te3 Te 0.44444 0.64682 0.50840 1.00000
  Te4 Te 0.40033 0.14682 0.00840 1.00000
  Te5 Te 0.49043 0.10838 0.43033 1.00000
  Te6 Te 0.97087 0.60838 0.93033 1.00000
  Te7 Te 0.93003 0.09039 0.94675 1.00000
  Te8 Te 0.03283 0.59039 0.44675 1.00000
  Te9 Te 0.01126 0.13545 0.26478 1.00000
  Te10 Te 0.58851 0.63545 0.76478 1.00000
  Te11 Te 0.30367 0.28195 0.69026 1.00000
  Te12 Te 0.72413 0.78195 0.19026 1.00000
  Pb1 Pb 0.31306 0.94986 0.63919 1.00000
  Pb2 Pb 0.09789 0.44986 0.13919 1.00000
  Pb3 Pb 0.74154 0.25151 0.46295 1.00000
  Pb4 Pb 0.54399 0.75151 0.96296 1.00000
  Pb5 Pb 0.97030 0.65189 0.67019 1.00000
  Pb6 Pb 0.70762 0.15189 0.17019 1.00000
  Pb7 Pb 0.63563 0.26475 0.80417 1.00000
  Pb8 Pb 0.29545 0.76475 0.30417 1.00000

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