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Sr3Tl3Pb8

Alexandria ALEX

Alex-ID: agm005689562 · Space group: Immm (#71)

Basic Information

Formula
Sr3Tl3Pb8
Alex-ID
agm005689562
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
470.70
ų
Cell a
5.4990
Å
Cell b
9.6924
Å
Cell c
9.6924
Å
α angle
78.21
°
β angle
73.52
°
γ angle
73.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3Tl3Pb8
Sr
3.00 · 21.4%
Tl
3.00 · 21.4%
Pb
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0702
eV/atom
Formation energy
-0.2262
eV/atom
Corrected total energy
-45.0002
eV
Raw total energy
-45.0002
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.4695
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_24_spg71

Decomposition

Sr2TlPb5 SrPb3 Tl

Computed at

2023-06-29 11:22:47.701408

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: agm005689562).

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 agm005689562
data_agm005689562
_cell_length_a     5.49904
_cell_length_b     9.69238
_cell_length_c     9.69238
_cell_angle_alpha  78.21293
_cell_angle_beta   73.52012
_cell_angle_gamma  73.52012
_cell_volume       470.69513
_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 0.50000 0.50000 1.00000
  Sr2 Sr 0.79151 0.20849 0.20849 1.00000
  Sr3 Sr 0.20849 0.79151 0.79151 1.00000
  Tl1 Tl 0.50000 0.00000 0.00000 1.00000
  Tl2 Tl 0.00000 0.84378 0.15622 1.00000
  Tl3 Tl 1.00000 0.15622 0.84378 1.00000
  Pb1 Pb 0.64504 0.07937 0.63055 1.00000
  Pb2 Pb 0.35496 0.92063 0.36945 1.00000
  Pb3 Pb 0.64504 0.63055 0.07937 1.00000
  Pb4 Pb 0.35496 0.36945 0.92063 1.00000
  Pb5 Pb 0.86246 0.76870 0.50639 1.00000
  Pb6 Pb 0.13754 0.23130 0.49361 1.00000
  Pb7 Pb 0.86246 0.50639 0.76870 1.00000
  Pb8 Pb 0.13754 0.49361 0.23130 1.00000
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