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Sr6Al2Hg

Alexandria ALEX

Alex-ID: agm005707348 · Space group: Immm (#71)

Basic Information

Formula
Sr6Al2Hg
Alex-ID
agm005707348
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
713.99
ų
Cell a
9.7644
Å
Cell b
9.7644
Å
Cell c
9.7644
Å
α angle
105.83
°
β angle
112.81
°
γ angle
109.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr6Al2Hg
Sr
12.00 · 66.7%
Al
4.00 · 22.2%
Hg
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0813
eV/atom
Formation energy
-0.1423
eV/atom
Corrected total energy
-38.5388
eV
Raw total energy
-38.5388
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0043
eV
DOS at Fermi level
24.0938
Total magnetisation
-0.0117
μB

Additional Information

Prototype ID

AB2C6_1148_spg71

Decomposition

Sr7Al10 Sr4Hg3 Sr

Computed at

2023-07-06 10:31:27.754839

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: agm005707348).

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 agm005707348
data_agm005707348
_cell_length_a     9.76440
_cell_length_b     9.76440
_cell_length_c     9.76440
_cell_angle_alpha  105.82624
_cell_angle_beta   112.81420
_cell_angle_gamma  109.84855
_cell_volume       713.99204
_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 0.55834 0.73689 0.82145 1.00000
  Sr2 Sr 0.44166 0.26311 0.17855 1.00000
  Sr3 Sr 0.08456 0.26311 0.82145 1.00000
  Sr4 Sr 0.91544 0.73689 0.17855 1.00000
  Sr5 Sr 0.79743 0.75114 0.54858 1.00000
  Sr6 Sr 0.20257 0.24886 0.45142 1.00000
  Sr7 Sr 0.20257 0.75114 0.95371 1.00000
  Sr8 Sr 0.79743 0.24886 0.04629 1.00000
  Sr9 Sr 0.70170 0.37603 0.67433 1.00000
  Sr10 Sr 0.29830 0.62397 0.32567 1.00000
  Sr11 Sr 0.29830 0.97263 0.67433 1.00000
  Sr12 Sr 0.70170 0.02737 0.32567 1.00000
  Al1 Al 0.50000 0.39100 0.89100 1.00000
  Al2 Al 0.50000 0.60900 0.10900 1.00000
  Al3 Al 0.62985 0.00000 0.62985 1.00000
  Al4 Al 0.37015 1.00000 0.37015 1.00000
  Hg1 Hg 0.00000 0.50000 0.50000 1.00000
  Hg2 Hg 0.00000 0.00000 0.00000 1.00000
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