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Sr6HgPb5

Alexandria ALEX

Alex-ID: agm006116534 · Space group: Cmmm (#65)

Basic Information

Formula
Sr6HgPb5
Alex-ID
agm006116534
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
415.25
ų
Cell a
5.8907
Å
Cell b
7.9606
Å
Cell c
9.3320
Å
α angle
90.00
°
β angle
71.60
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr6HgPb5
Pb
5.00 · 41.7%
Sr
6.00 · 50.0%
Hg
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0316
eV/atom
Formation energy
-0.5290
eV/atom
Corrected total energy
-35.3873
eV
Raw total energy
-35.3873
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0147
eV
DOS at Fermi level
5.1655
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_47_spg65

Decomposition

Sr2HgPb SrPb

Computed at

2023-09-09 02:04:08.075504

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: agm006116534).

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 agm006116534
data_agm006116534
_cell_length_a     5.89074
_cell_length_b     7.96064
_cell_length_c     9.33197
_cell_angle_alpha  90.00045
_cell_angle_beta   71.60165
_cell_angle_gamma  90.00143
_cell_volume       415.24538
_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
  Pb1 Pb 0.66671 0.50000 0.66658 1.00000
  Pb2 Pb 0.33798 1.00000 0.32403 1.00000
  Pb3 Pb 0.00000 0.50000 0.00000 1.00000
  Pb4 Pb 0.66202 0.00000 0.67597 1.00000
  Pb5 Pb 0.33329 0.50000 0.33342 1.00000
  Sr1 Sr 0.83408 0.75515 0.33185 1.00000
  Sr2 Sr 0.83407 0.24485 0.33185 1.00000
  Sr3 Sr 0.50001 0.24762 0.00000 1.00000
  Sr4 Sr 0.49999 0.75238 1.00000 1.00000
  Sr5 Sr 0.16593 0.75515 0.66815 1.00000
  Sr6 Sr 0.16592 0.24485 0.66815 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
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