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Sr(Li2Hg)4

Alexandria ALEX

Alex-ID: agm097659385 · Space group: Pm (#6)

Basic Information

Formula
Sr(Li2Hg)4
Alex-ID
agm097659385
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
278.01
ų
Cell a
4.7576
Å
Cell b
9.9382
Å
Cell c
10.2082
Å
α angle
144.83
°
β angle
90.03
°
γ angle
89.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr(Li2Hg)4
Sr
1.00 · 7.7%
Li
8.00 · 61.5%
Hg
4.00 · 30.8%

Energy & Stability

Energy above hull
0.0513
eV/atom
Formation energy
-0.2593
eV/atom
Corrected total energy
-21.8151
eV
Raw total energy
-21.8151
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0243
eV
DOS at Fermi level
6.5427
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_782_spg1

Decomposition

Li2Hg Li3Hg Sr4Hg3

Computed at

2025-06-16 13:56:45

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: agm097659385).

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 agm097659385
data_agm097659385
_cell_length_a     4.75758
_cell_length_b     9.93822
_cell_length_c     10.20818
_cell_angle_alpha  144.83131
_cell_angle_beta   90.03396
_cell_angle_gamma  89.96501
_cell_volume       278.00648
_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 0.23159 0.82076 0.91800 1.00000
  Li1 Li 0.73183 0.29990 0.40516 1.00000
  Li2 Li 0.23038 0.20009 0.90769 1.00000
  Li3 Li 0.23011 0.76740 0.42960 1.00000
  Li4 Li 0.73038 0.43379 0.78894 1.00000
  Li5 Li 0.73034 0.51459 0.13467 1.00000
  Li6 Li 0.23042 0.14743 0.53790 1.00000
  Li7 Li 0.73035 0.88594 0.25780 1.00000
  Li8 Li 0.73096 0.70580 0.55902 1.00000
  Hg1 Hg 0.73127 0.14650 0.02440 1.00000
  Hg2 Hg 0.73035 0.04577 0.63374 1.00000
  Hg3 Hg 0.23052 0.59774 0.03912 1.00000
  Hg4 Hg 0.23150 0.43429 0.36395 1.00000
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