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Sr3HgPb2

Alexandria ALEX

Alex-ID: agm033911028 · Space group: P4/mmm (#123)

Basic Information

Formula
Sr3HgPb2
Alex-ID
agm033911028
Elements
3
Sites
6
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
203.40
ų
Cell a
3.9736
Å
Cell b
3.9736
Å
Cell c
12.8821
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3HgPb2
Sr
3.00 · 50.0%
Hg
1.00 · 16.7%
Pb
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0388
eV/atom
Formation energy
-0.5353
eV/atom
Corrected total energy
-16.0581
eV
Raw total energy
-16.0581
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.0154
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_125_spg123

Decomposition

Sr2HgPb SrPb

Computed at

2025-04-13 17:40:54

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: agm033911028).

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 agm033911028
data_agm033911028
_cell_length_a     3.97362
_cell_length_b     3.97362
_cell_length_c     12.88208
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       203.40331
_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 0.50000 0.00000 1.00000
  Sr2 Sr 0.50000 0.50000 0.65563 1.00000
  Sr3 Sr 0.50000 0.50000 0.34437 1.00000
  Hg1 Hg 0.00000 0.00000 0.50000 1.00000
  Pb1 Pb 0.00000 0.00000 0.82324 1.00000
  Pb2 Pb 0.00000 0.00000 0.17676 1.00000
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