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Sr2Tl3Pb

Alexandria ALEX

Alex-ID: agm005668343 · Space group: Cm (#8)

Basic Information

Formula
Sr2Tl3Pb
Alex-ID
agm005668343
Elements
3
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
200.60
ų
Cell a
5.1709
Å
Cell b
6.7122
Å
Cell c
6.8328
Å
α angle
74.63
°
β angle
67.77
°
γ angle
67.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2Tl3Pb
Sr
2.00 · 33.3%
Tl
3.00 · 50.0%
Pb
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0155
eV/atom
Formation energy
-0.3416
eV/atom
Corrected total energy
-16.2359
eV
Raw total energy
-16.2359
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.0129
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_2906_spg8

Decomposition

SrTl2 Sr2TlPb5 SrPb

Computed at

2023-08-25 02:36:08.761944

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: agm005668343).

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 agm005668343
data_agm005668343
_cell_length_a     5.17093
_cell_length_b     6.71221
_cell_length_c     6.83280
_cell_angle_alpha  74.63233
_cell_angle_beta   67.76600
_cell_angle_gamma  67.34455
_cell_volume       200.59914
_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 0.53767 0.21305 0.71161 1.00000
  Sr2 Sr 0.46300 0.77901 0.29500 1.00000
  Tl1 Tl 0.82920 0.67752 0.66409 1.00000
  Tl2 Tl 0.84123 0.25397 0.06356 1.00000
  Tl3 Tl 0.16260 0.74706 0.92774 1.00000
  Pb1 Pb 0.16630 0.32941 0.33799 1.00000
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