Navigation

HEAS Data Platform · Materials Science Database

Sr4Tl3Pb4

Alexandria ALEX

Alex-ID: agm005705313 · Space group: C2/m (#12)

Basic Information

Formula
Sr4Tl3Pb4
Alex-ID
agm005705313
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
373.91
ų
Cell a
3.9584
Å
Cell b
5.1409
Å
Cell c
19.0247
Å
α angle
82.38
°
β angle
77.13
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr4Tl3Pb4
Sr
4.00 · 36.4%
Tl
3.00 · 27.3%
Pb
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0680
eV/atom
Formation energy
-0.3411
eV/atom
Corrected total energy
-32.4421
eV
Raw total energy
-32.4421
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.9516
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_105_spg12

Decomposition

SrTl2 Sr2TlPb5 SrPb

Computed at

2023-06-30 00:45:51.273491

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: agm005705313).

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 agm005705313
data_agm005705313
_cell_length_a     3.95845
_cell_length_b     5.14093
_cell_length_c     19.02474
_cell_angle_alpha  82.37615
_cell_angle_beta   77.12851
_cell_angle_gamma  90.00180
_cell_volume       373.91477
_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 0.61623 0.55393 0.89320 1.00000
  Sr2 Sr 0.38374 0.44604 0.10680 1.00000
  Sr3 Sr 0.15316 0.81959 0.36069 1.00000
  Sr4 Sr 0.84682 0.18039 0.63931 1.00000
  Tl1 Tl 0.17760 0.64219 0.71561 1.00000
  Tl2 Tl 0.82237 0.35778 0.28439 1.00000
  Tl3 Tl 0.99999 0.99999 0.00000 1.00000
  Pb1 Pb 0.23262 0.09474 0.81170 1.00000
  Pb2 Pb 0.38855 0.26890 0.46193 1.00000
  Pb3 Pb 0.61143 0.73107 0.53807 1.00000
  Pb4 Pb 0.76736 0.90523 0.18830 1.00000
Get direct link