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SrLiIn2Hg5

Alexandria ALEX

Alex-ID: agm005178591 · Space group: Immm (#71)

Alexandria Database API

Basic Information

Formula
SrLiIn2Hg5
Alex-ID
agm005178591
Elements
4
Sites
9
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
253.26
ų
Cell a
5.0167
Å
Cell b
6.7340
Å
Cell c
8.5925
Å
α angle
113.07
°
β angle
106.97
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrLiIn2Hg5
Sr
1.00 · 11.1%
Li
1.00 · 11.1%
In
2.00 · 22.2%
Hg
5.00 · 55.6%

Energy & Stability

Energy above hull
0.1175
eV/atom
Formation energy
-0.1268
eV/atom
Corrected total energy
-12.0889
eV
Raw total energy
-12.0889
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.6106
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_208_spg71

Decomposition

Li5InHg6 SrHg3 Hg In

Computed at

2023-01-16 02:54:27.679543

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: agm005178591).

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 agm005178591
data_agm005178591
_cell_length_a     5.01670
_cell_length_b     6.73400
_cell_length_c     8.59252
_cell_angle_alpha  113.06982
_cell_angle_beta   106.97310
_cell_angle_gamma  90.00000
_cell_volume       253.26210
_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 0.00000 0.50000 0.00000 1.00000
  Li1 Li 0.50000 0.00000 0.00000 1.00000
  In1 In 0.19208 0.19208 0.38415 1.00000
  In2 In 0.80792 0.80792 0.61585 1.00000
  Hg1 Hg 0.63585 0.86821 0.27170 1.00000
  Hg2 Hg 0.36415 0.13179 0.72830 1.00000
  Hg3 Hg 0.36415 0.59650 0.72830 1.00000
  Hg4 Hg 0.63585 0.40350 0.27170 1.00000
  Hg5 Hg 0.00000 0.00000 0.00000 1.00000
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