Navigation

HEAS Data Platform · Materials Science Database

Sr3Li3Hg8

Alexandria ALEX

Alex-ID: agm005684393 · Space group: Immm (#71)

Basic Information

Formula
Sr3Li3Hg8
Alex-ID
agm005684393
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
368.90
ų
Cell a
4.7987
Å
Cell b
9.3336
Å
Cell c
9.3336
Å
α angle
68.17
°
β angle
75.10
°
γ angle
75.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3Li3Hg8
Sr
3.00 · 21.4%
Li
3.00 · 21.4%
Hg
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0325
eV/atom
Formation energy
-0.3760
eV/atom
Corrected total energy
-18.9611
eV
Raw total energy
-18.9611
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.0046
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_0_spg71

Decomposition

SrHg2 LiHg SrHg

Computed at

2023-06-29 10:15:02.340410

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: agm005684393).

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 agm005684393
data_agm005684393
_cell_length_a     4.79868
_cell_length_b     9.33360
_cell_length_c     9.33360
_cell_angle_alpha  68.17202
_cell_angle_beta   75.10404
_cell_angle_gamma  75.10404
_cell_volume       368.90308
_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 0.50000 0.50000 0.50000 1.00000
  Sr2 Sr 0.78842 0.21158 0.21158 1.00000
  Sr3 Sr 0.21158 0.78842 0.78842 1.00000
  Li1 Li 0.50000 0.00000 0.00000 1.00000
  Li2 Li 1.00000 0.80792 0.19208 1.00000
  Li3 Li 0.00000 0.19208 0.80792 1.00000
  Hg1 Hg 0.62249 0.07181 0.68320 1.00000
  Hg2 Hg 0.37751 0.92819 0.31680 1.00000
  Hg3 Hg 0.62249 0.68320 0.07181 1.00000
  Hg4 Hg 0.37751 0.31680 0.92819 1.00000
  Hg5 Hg 0.84525 0.79957 0.50992 1.00000
  Hg6 Hg 0.15475 0.20043 0.49008 1.00000
  Hg7 Hg 0.84525 0.50992 0.79957 1.00000
  Hg8 Hg 0.15475 0.49008 0.20043 1.00000
Get direct link