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Sr6In2Hg

Alexandria ALEX

Alex-ID: agm005706209 · Space group: Immm (#71)

Basic Information

Formula
Sr6In2Hg
Alex-ID
agm005706209
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
737.11
ų
Cell a
9.8574
Å
Cell b
9.8574
Å
Cell c
9.8574
Å
α angle
108.59
°
β angle
110.58
°
γ angle
109.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr6In2Hg
Sr
12.00 · 66.7%
In
4.00 · 22.2%
Hg
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0831
eV/atom
Formation energy
-0.2607
eV/atom
Corrected total energy
-36.7666
eV
Raw total energy
-36.7666
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
22.2524
Total magnetisation
0.1175
μB

Additional Information

Prototype ID

AB2C6_730_spg71

Decomposition

Sr28In11 Sr4Hg3 SrIn

Computed at

2023-07-09 15:49:00.665768

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: agm005706209).

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 agm005706209
data_agm005706209
_cell_length_a     9.85742
_cell_length_b     9.85742
_cell_length_c     9.85742
_cell_angle_alpha  108.59152
_cell_angle_beta   110.57612
_cell_angle_gamma  109.25236
_cell_volume       737.11016
_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 0.43023 0.25736 0.17287 1.00000
  Sr2 Sr 0.56977 0.74264 0.82713 1.00000
  Sr3 Sr 0.91550 0.74264 0.17287 1.00000
  Sr4 Sr 0.08450 0.25736 0.82713 1.00000
  Sr5 Sr 0.19669 0.74264 0.93933 1.00000
  Sr6 Sr 0.80331 0.25736 0.06067 1.00000
  Sr7 Sr 0.80331 0.74264 0.54594 1.00000
  Sr8 Sr 0.19669 0.25736 0.45406 1.00000
  Sr9 Sr 0.28899 0.95688 0.66789 1.00000
  Sr10 Sr 0.71101 0.04312 0.33211 1.00000
  Sr11 Sr 0.71101 0.37891 0.66789 1.00000
  Sr12 Sr 0.28899 0.62109 0.33211 1.00000
  In1 In 0.50000 0.37464 0.87464 1.00000
  In2 In 0.50000 0.62536 0.12536 1.00000
  In3 In 0.35585 0.00000 0.35585 1.00000
  In4 In 0.64415 1.00000 0.64415 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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