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HEAS Data Platform · Materials Science Database

SrHg2Pb5

Alexandria ALEX

Alex-ID: agm003480862 · Space group: Immm (#71)

Basic Information

Formula
SrHg2Pb5
Alex-ID
agm003480862
Elements
3
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
259.34
ų
Cell a
4.7334
Å
Cell b
7.8115
Å
Cell c
7.8115
Å
α angle
76.82
°
β angle
72.36
°
γ angle
72.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrHg2Pb5
Sr
1.00 · 12.5%
Hg
2.00 · 25.0%
Pb
5.00 · 62.5%

Energy & Stability

Energy above hull
0.0651
eV/atom
Formation energy
-0.1201
eV/atom
Corrected total energy
-21.9136
eV
Raw total energy
-21.9136
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0106
eV
DOS at Fermi level
4.2990
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_645_spg71

Decomposition

SrPb3 SrHg3 Pb

Computed at

2022-02-23 04:14:21.281645

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: agm003480862).

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 agm003480862
data_agm003480862
_cell_length_a     4.73335
_cell_length_b     7.81147
_cell_length_c     7.81147
_cell_angle_alpha  76.81556
_cell_angle_beta   72.36366
_cell_angle_gamma  72.36366
_cell_volume       259.34217
_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 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.70536 0.79464 0.79464 1.00000
  Hg2 Hg 0.29464 0.20536 0.20536 1.00000
  Pb1 Pb 0.00000 0.50000 0.50000 1.00000
  Pb2 Pb 0.65192 0.53412 0.16204 1.00000
  Pb3 Pb 0.34808 0.46588 0.83796 1.00000
  Pb4 Pb 0.34808 0.83796 0.46588 1.00000
  Pb5 Pb 0.65192 0.16204 0.53412 1.00000
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