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Sr5Te6Pb

Alexandria ALEX

Alex-ID: agm003676975 · Space group: C2/m (#12)

Basic Information

Formula
Sr5Te6Pb
Alex-ID
agm003676975
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
451.31
ų
Cell a
8.2066
Å
Cell b
8.2066
Å
Cell c
8.2069
Å
α angle
60.00
°
β angle
80.41
°
γ angle
70.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr5Te6Pb
Sr
5.00 · 41.7%
Te
6.00 · 50.0%
Pb
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0076
eV/atom
Formation energy
-1.5133
eV/atom
Corrected total energy
-49.1651
eV
Raw total energy
-49.1651
eV

Electronic Structure

Indirect band gap
2.0460
eV
Direct band gap
2.4603
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_83_spg12

Decomposition

TePb SrTe

Computed at

2022-04-10 03:38:15.425162

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: agm003676975).

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 agm003676975
data_agm003676975
_cell_length_a     8.20658
_cell_length_b     8.20664
_cell_length_c     8.20687
_cell_angle_alpha  60.00093
_cell_angle_beta   80.40847
_cell_angle_gamma  70.53351
_cell_volume       451.31115
_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
  Sr1 Sr 0.50000 0.16604 0.66793 1.00000
  Sr2 Sr 0.00000 0.33311 0.33379 1.00000
  Sr3 Sr 0.50000 0.50000 0.00000 1.00000
  Sr4 Sr 0.00000 0.66689 0.66621 1.00000
  Sr5 Sr 0.50000 0.83396 0.33207 1.00000
  Te1 Te 0.75113 0.08300 0.33116 1.00000
  Te2 Te 0.24887 0.58584 0.33116 1.00000
  Te3 Te 0.24825 0.24842 1.00000 1.00000
  Te4 Te 0.75175 0.75158 0.00000 1.00000
  Te5 Te 0.75113 0.41416 0.66884 1.00000
  Te6 Te 0.24887 0.91700 0.66884 1.00000
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
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