Navigation

HEAS Data Platform · Materials Science Database

Sr3(HgPb)4

Alexandria ALEX

Alex-ID: agm005697232 · Space group: P-1 (#2)

Basic Information

Formula
Sr3(HgPb)4
Alex-ID
agm005697232
Elements
3
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
346.80
ų
Cell a
3.9010
Å
Cell b
5.0471
Å
Cell c
17.9109
Å
α angle
82.07
°
β angle
83.25
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3(HgPb)4
Sr
3.00 · 27.3%
Hg
4.00 · 36.4%
Pb
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0797
eV/atom
Formation energy
-0.3091
eV/atom
Corrected total energy
-24.7454
eV
Raw total energy
-24.7454
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0226
eV
DOS at Fermi level
5.2713
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_116_spg2

Decomposition

Sr2Hg3Pb SrPb3 SrHg3

Computed at

2023-06-29 23:07:33.682347

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: agm005697232).

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 agm005697232
data_agm005697232
_cell_length_a     3.90100
_cell_length_b     5.04708
_cell_length_c     17.91088
_cell_angle_alpha  82.06737
_cell_angle_beta   83.25142
_cell_angle_gamma  89.99051
_cell_volume       346.80075
_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 0.13624 0.63326 0.73057 1.00000
  Sr2 Sr 0.86379 0.36676 0.26943 1.00000
  Sr3 Sr 0.00001 0.00001 0.00000 1.00000
  Hg1 Hg 0.54978 0.54079 0.91654 1.00000
  Hg2 Hg 0.45025 0.45923 0.08346 1.00000
  Hg3 Hg 0.32112 0.82038 0.35913 1.00000
  Hg4 Hg 0.67891 0.17965 0.64087 1.00000
  Pb1 Pb 0.58988 0.08683 0.82297 1.00000
  Pb2 Pb 0.26556 0.26567 0.46854 1.00000
  Pb3 Pb 0.73446 0.73436 0.53146 1.00000
  Pb4 Pb 0.41014 0.91320 0.17703 1.00000
Get direct link