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Sr4Tl2Pb5

Alexandria ALEX

Alex-ID: agm005644123 · Space group: P2/m (#10)

Basic Information

Formula
Sr4Tl2Pb5
Alex-ID
agm005644123
Elements
3
Sites
11
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
377.42
ų
Cell a
3.9696
Å
Cell b
9.0906
Å
Cell c
10.4591
Å
α angle
89.77
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr4Tl2Pb5
Sr
4.00 · 36.4%
Tl
2.00 · 18.2%
Pb
5.00 · 45.5%

Energy & Stability

Energy above hull
0.0794
eV/atom
Formation energy
-0.3414
eV/atom
Corrected total energy
-33.7876
eV
Raw total energy
-33.7876
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0218
eV
DOS at Fermi level
4.9619
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_662_spg10

Decomposition

SrTl2 Sr2TlPb5 SrPb

Computed at

2023-06-22 15:26:36.876660

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: agm005644123).

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 agm005644123
data_agm005644123
_cell_length_a     3.96958
_cell_length_b     9.09057
_cell_length_c     10.45912
_cell_angle_alpha  89.77238
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       377.42222
_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 0.24624 0.61294 1.00000
  Sr2 Sr 0.50000 0.77696 0.86519 1.00000
  Sr3 Sr 0.50000 0.75376 0.38706 1.00000
  Sr4 Sr 0.50000 0.22304 0.13481 1.00000
  Tl1 Tl 0.00000 0.91621 0.62837 1.00000
  Tl2 Tl 0.00000 0.08379 0.37163 1.00000
  Pb1 Pb 0.00000 0.44395 0.34456 1.00000
  Pb2 Pb 0.00000 0.87344 0.12267 1.00000
  Pb3 Pb 0.00000 0.50000 0.00000 1.00000
  Pb4 Pb 0.00000 0.12656 0.87733 1.00000
  Pb5 Pb 0.00000 0.55605 0.65544 1.00000
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