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Sr8LiHg2

Alexandria ALEX

Alex-ID: agm003532018 · Space group: C2/m (#12)

Basic Information

Formula
Sr8LiHg2
Alex-ID
agm003532018
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
471.56
ų
Cell a
5.7424
Å
Cell b
8.3569
Å
Cell c
10.7398
Å
α angle
107.59
°
β angle
105.51
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr8LiHg2
Sr
8.00 · 72.7%
Li
1.00 · 9.1%
Hg
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0576
eV/atom
Formation energy
-0.1524
eV/atom
Corrected total energy
-17.8285
eV
Raw total energy
-17.8285
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.8785
Total magnetisation
0.0007
μB

Additional Information

Prototype ID

AB2C8_259_spg8

Decomposition

Sr4Hg3 Sr Li

Computed at

2022-03-15 19:29:43.992558

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: agm003532018).

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 agm003532018
data_agm003532018
_cell_length_a     5.74244
_cell_length_b     8.35689
_cell_length_c     10.73985
_cell_angle_alpha  107.59499
_cell_angle_beta   105.50620
_cell_angle_gamma  90.00000
_cell_volume       471.56416
_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 0.40237 0.52277 0.80475 1.00000
  Sr2 Sr 0.67595 0.96770 0.35190 1.00000
  Sr3 Sr 0.80174 0.68283 0.60347 1.00000
  Sr4 Sr 0.96552 0.21918 0.93105 1.00000
  Sr5 Sr 0.19826 0.31717 0.39653 1.00000
  Sr6 Sr 0.32405 0.03230 0.64810 1.00000
  Sr7 Sr 0.59763 0.47723 0.19525 1.00000
  Sr8 Sr 0.03448 0.78082 0.06896 1.00000
  Li1 Li 0.50000 0.00000 0.00000 1.00000
  Hg1 Hg 0.81614 0.29580 0.63227 1.00000
  Hg2 Hg 0.18386 0.70420 0.36773 1.00000
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