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SrTe3(PbO6)2

Alexandria ALEX

Alex-ID: agm032149257 · Space group: R-3m (#166)

Basic Information

Formula
SrTe3(PbO6)2
Alex-ID
agm032149257
Elements
4
Sites
18
Space group
R-3m (#166)
Crystal system
trigonal
Volume
276.02
ų
Cell a
7.1750
Å
Cell b
7.1750
Å
Cell c
7.1750
Å
α angle
62.55
°
β angle
62.55
°
γ angle
62.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrTe3(PbO6)2
Sr
1.00 · 5.6%
Te
3.00 · 16.7%
Pb
2.00 · 11.1%
O
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0352
eV/atom
Formation energy
-1.7649
eV/atom
Corrected total energy
-109.7987
eV
Raw total energy
-101.3712
eV

Electronic Structure

Indirect band gap
2.1979
eV
Direct band gap
2.2655
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D12_98_spg166

Decomposition

TePbO4 SrTeO4

Computed at

2025-01-18 17:21:02

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: agm032149257).

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 agm032149257
data_agm032149257
_cell_length_a     7.17501
_cell_length_b     7.17501
_cell_length_c     7.17501
_cell_angle_alpha  62.54945
_cell_angle_beta   62.54945
_cell_angle_gamma  62.54945
_cell_volume       276.02112
_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 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.00000 0.50000 0.00000 1.00000
  Te2 Te 0.50000 0.00000 0.00000 1.00000
  Te3 Te 0.00000 0.00000 0.50000 1.00000
  Pb1 Pb 0.64544 0.64544 0.64544 1.00000
  Pb2 Pb 0.35456 0.35456 0.35456 1.00000
  O1 O 0.27015 0.27015 0.88732 1.00000
  O2 O 0.86652 0.86652 0.44143 1.00000
  O3 O 0.86652 0.44143 0.86652 1.00000
  O4 O 0.27015 0.88732 0.27015 1.00000
  O5 O 0.44143 0.86652 0.86652 1.00000
  O6 O 0.88732 0.27015 0.27015 1.00000
  O7 O 0.72985 0.72985 0.11268 1.00000
  O8 O 0.13348 0.13348 0.55857 1.00000
  O9 O 0.13348 0.55857 0.13348 1.00000
  O10 O 0.72985 0.11268 0.72985 1.00000
  O11 O 0.55857 0.13348 0.13348 1.00000
  O12 O 0.11268 0.72985 0.72985 1.00000
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