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Sr3Li8Hg3

Alexandria ALEX

Alex-ID: agm005696188 · Space group: Immm (#71)

Basic Information

Formula
Sr3Li8Hg3
Alex-ID
agm005696188
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
371.83
ų
Cell a
4.9193
Å
Cell b
9.1707
Å
Cell c
9.1707
Å
α angle
72.34
°
β angle
74.44
°
γ angle
74.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3Li8Hg3
Sr
3.00 · 21.4%
Li
8.00 · 57.1%
Hg
3.00 · 21.4%

Energy & Stability

Energy above hull
0.0550
eV/atom
Formation energy
-0.1888
eV/atom
Corrected total energy
-24.1047
eV
Raw total energy
-24.1047
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0298
eV
DOS at Fermi level
7.8243
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_0_spg71

Decomposition

Li4Hg Sr4Hg3 Li

Computed at

2023-06-29 10:12:16.417384

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: agm005696188).

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 agm005696188
data_agm005696188
_cell_length_a     4.91927
_cell_length_b     9.17073
_cell_length_c     9.17073
_cell_angle_alpha  72.34052
_cell_angle_beta   74.44250
_cell_angle_gamma  74.44251
_cell_volume       371.83193
_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 0.83715 0.16285 0.16285 1.00000
  Sr3 Sr 0.16285 0.83715 0.83715 1.00000
  Li1 Li 0.60606 0.11281 0.67507 1.00000
  Li2 Li 0.39394 0.88719 0.32493 1.00000
  Li3 Li 0.60606 0.67507 0.11281 1.00000
  Li4 Li 0.39394 0.32493 0.88719 1.00000
  Li5 Li 0.81335 0.84046 0.53284 1.00000
  Li6 Li 0.18665 0.15954 0.46716 1.00000
  Li7 Li 0.81335 0.53284 0.84046 1.00000
  Li8 Li 0.18665 0.46716 0.15954 1.00000
  Hg1 Hg 0.50000 0.00000 0.00000 1.00000
  Hg2 Hg 1.00000 0.73898 0.26102 1.00000
  Hg3 Hg 0.00000 0.26102 0.73898 1.00000
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