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Sr3Li9Hg2

Alexandria ALEX

Alex-ID: agm005606013 · Space group: Immm (#71)

Basic Information

Formula
Sr3Li9Hg2
Alex-ID
agm005606013
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
368.39
ų
Cell a
4.9066
Å
Cell b
9.1620
Å
Cell c
9.1620
Å
α angle
71.32
°
β angle
74.47
°
γ angle
74.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3Li9Hg2
Sr
3.00 · 21.4%
Li
9.00 · 64.3%
Hg
2.00 · 14.3%

Energy & Stability

Energy above hull
0.0357
eV/atom
Formation energy
-0.1293
eV/atom
Corrected total energy
-24.8249
eV
Raw total energy
-24.8249
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.5400
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C9_126_spg71

Decomposition

Sr4Hg3 Sr Li

Computed at

2023-06-14 07:11:17.338904

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: agm005606013).

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 agm005606013
data_agm005606013
_cell_length_a     4.90665
_cell_length_b     9.16200
_cell_length_c     9.16200
_cell_angle_alpha  71.32395
_cell_angle_beta   74.46830
_cell_angle_gamma  74.46830
_cell_volume       368.38711
_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 0.00000 0.00000 1.00000
  Sr2 Sr 0.67610 0.32390 0.32390 1.00000
  Sr3 Sr 0.32390 0.67610 0.67610 1.00000
  Li1 Li 0.00000 0.50000 0.50000 1.00000
  Li2 Li 0.68171 0.97379 0.66278 1.00000
  Li3 Li 0.31829 0.02621 0.33722 1.00000
  Li4 Li 0.68171 0.66278 0.97379 1.00000
  Li5 Li 0.31829 0.33722 0.02621 1.00000
  Li6 Li 0.88967 0.83369 0.38696 1.00000
  Li7 Li 0.11033 0.16631 0.61304 1.00000
  Li8 Li 0.88967 0.38696 0.83369 1.00000
  Li9 Li 0.11033 0.61304 0.16631 1.00000
  Hg1 Hg 0.50000 0.27064 0.72936 1.00000
  Hg2 Hg 0.50000 0.72936 0.27064 1.00000
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