Navigation

HEAS Data Platform · Materials Science Database

Sr3Tl8Pb3

Alexandria ALEX

Alex-ID: agm005684588 · Space group: Immm (#71)

Basic Information

Formula
Sr3Tl8Pb3
Alex-ID
agm005684588
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
462.46
ų
Cell a
4.9367
Å
Cell b
10.0617
Å
Cell c
10.0617
Å
α angle
77.02
°
β angle
75.80
°
γ angle
75.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3Tl8Pb3
Sr
3.00 · 21.4%
Tl
8.00 · 57.1%
Pb
3.00 · 21.4%

Energy & Stability

Energy above hull
0.0434
eV/atom
Formation energy
-0.2072
eV/atom
Corrected total energy
-38.0249
eV
Raw total energy
-38.0249
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0100
eV
DOS at Fermi level
7.0661
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_24_spg71

Decomposition

SrTl5 Sr2(TlPb)3

Computed at

2023-06-29 11:37:56.288684

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: agm005684588).

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 agm005684588
data_agm005684588
_cell_length_a     4.93670
_cell_length_b     10.06174
_cell_length_c     10.06174
_cell_angle_alpha  77.01779
_cell_angle_beta   75.79922
_cell_angle_gamma  75.79922
_cell_volume       462.45814
_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 0.80278 0.19722 0.19722 1.00000
  Sr3 Sr 0.19722 0.80278 0.80278 1.00000
  Tl1 Tl 0.65433 0.05918 0.63217 1.00000
  Tl2 Tl 0.34567 0.94082 0.36783 1.00000
  Tl3 Tl 0.65433 0.63217 0.05918 1.00000
  Tl4 Tl 0.34567 0.36783 0.94082 1.00000
  Tl5 Tl 0.85502 0.76900 0.52096 1.00000
  Tl6 Tl 0.14498 0.23100 0.47904 1.00000
  Tl7 Tl 0.85502 0.52096 0.76900 1.00000
  Tl8 Tl 0.14498 0.47904 0.23100 1.00000
  Pb1 Pb 0.50000 0.00000 0.00000 1.00000
  Pb2 Pb 0.00000 0.81526 0.18474 1.00000
  Pb3 Pb 1.00000 0.18474 0.81526 1.00000
Get direct link