Navigation

HEAS Data Platform · Materials Science Database

Sr2Tl2Hg2Pb

Alexandria ALEX

Alex-ID: agm024508792 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Sr2Tl2Hg2Pb
Alex-ID
agm024508792
Elements
4
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
215.52
ų
Cell a
5.3819
Å
Cell b
5.3819
Å
Cell c
9.1274
Å
α angle
72.47
°
β angle
107.53
°
γ angle
119.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2Tl2Hg2Pb
Sr
2.00 · 28.6%
Tl
2.00 · 28.6%
Hg
2.00 · 28.6%
Pb
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0174
eV/atom
Formation energy
-0.3477
eV/atom
Corrected total energy
-14.9755
eV
Raw total energy
-14.9755
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0172
eV
DOS at Fermi level
3.0610
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_72_spg166

Decomposition

SrTl5 Sr2Hg3Pb Sr2HgPb Sr2(TlPb)3

Computed at

2025-05-29 13:45:30

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: agm024508792).

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 agm024508792
data_agm024508792
_cell_length_a     5.38194
_cell_length_b     5.38194
_cell_length_c     9.12736
_cell_angle_alpha  72.46509
_cell_angle_beta   107.53491
_cell_angle_gamma  119.56599
_cell_volume       215.52149
_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 0.58102 0.41898 0.24120 1.00000
  Sr2 Sr 0.41898 0.58102 0.75880 1.00000
  Tl1 Tl 0.15538 0.84462 0.96720 1.00000
  Tl2 Tl 0.84462 0.15538 0.03280 1.00000
  Hg1 Hg 0.71260 0.28740 0.63809 1.00000
  Hg2 Hg 0.28740 0.71260 0.36191 1.00000
  Pb1 Pb 0.00000 0.00000 0.50000 1.00000
Get direct link