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Sr6Hg5Pb

Alexandria ALEX

Alex-ID: agm006116535 · Space group: Immm (#71)

Basic Information

Formula
Sr6Hg5Pb
Alex-ID
agm006116535
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
392.57
ų
Cell a
5.6698
Å
Cell b
8.1490
Å
Cell c
9.8426
Å
α angle
114.46
°
β angle
106.78
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr6Hg5Pb
Pb
1.00 · 8.3%
Sr
6.00 · 50.0%
Hg
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0062
eV/atom
Formation energy
-0.5232
eV/atom
Corrected total energy
-21.9287
eV
Raw total energy
-21.9287
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0460
eV
DOS at Fermi level
6.7595
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_55_spg71

Decomposition

SrHg Sr2HgPb

Computed at

2023-09-09 02:45:17.988328

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: agm006116535).

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 agm006116535
data_agm006116535
_cell_length_a     5.66982
_cell_length_b     8.14904
_cell_length_c     9.84257
_cell_angle_alpha  114.46105
_cell_angle_beta   106.78244
_cell_angle_gamma  89.99347
_cell_volume       392.57277
_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 0.00000 0.00000 0.00000 1.00000
  Sr1 Sr 0.83268 0.58086 0.66537 1.00000
  Sr2 Sr 0.83275 0.08452 0.66537 1.00000
  Sr3 Sr 0.49994 0.74589 0.00000 1.00000
  Sr4 Sr 0.50006 0.25411 1.00000 1.00000
  Sr5 Sr 0.16725 0.91548 0.33463 1.00000
  Sr6 Sr 0.16732 0.41914 0.33463 1.00000
  Hg1 Hg 0.66618 0.16619 0.33243 1.00000
  Hg2 Hg 0.33513 0.33521 0.67041 1.00000
  Hg3 Hg 0.00000 0.50000 0.00000 1.00000
  Hg4 Hg 0.66487 0.66479 0.32959 1.00000
  Hg5 Hg 0.33382 0.83381 0.66757 1.00000
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