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Sr2TlPb6

Alexandria ALEX

Alex-ID: agm005693604 · Space group: P-3m1 (#164)

Basic Information

Formula
Sr2TlPb6
Alex-ID
agm005693604
Elements
3
Sites
9
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
308.65
ų
Cell a
6.6461
Å
Cell b
7.3183
Å
Cell c
7.3254
Å
α angle
119.97
°
β angle
90.20
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2TlPb6
Sr
2.00 · 22.2%
Tl
1.00 · 11.1%
Pb
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0981
eV/atom
Formation energy
-0.2154
eV/atom
Corrected total energy
-29.9343
eV
Raw total energy
-29.9343
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.8295
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_687_spg164

Decomposition

SrPb3 Tl

Computed at

2023-07-09 15:25:19.074317

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: agm005693604).

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 agm005693604
data_agm005693604
_cell_length_a     6.64608
_cell_length_b     7.31833
_cell_length_c     7.32535
_cell_angle_alpha  119.96827
_cell_angle_beta   90.19828
_cell_angle_gamma  89.99991
_cell_volume       308.65365
_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 0.17026 0.66654 0.33309 1.00000
  Sr2 Sr 0.82974 0.33346 0.66691 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  Pb1 Pb 0.67324 0.81662 0.18325 1.00000
  Pb2 Pb 0.67210 0.81641 0.63281 1.00000
  Pb3 Pb 0.67324 0.36663 0.18325 1.00000
  Pb4 Pb 0.32676 0.18338 0.81675 1.00000
  Pb5 Pb 0.32790 0.18359 0.36719 1.00000
  Pb6 Pb 0.32676 0.63337 0.81675 1.00000
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