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Li2ScHg4

Alexandria ALEX

Alex-ID: agm006014940 · Space group: I4/mmm (#139)

Basic Information

Formula
Li2ScHg4
Alex-ID
agm006014940
Elements
3
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
156.64
ų
Cell a
5.8840
Å
Cell b
5.8840
Å
Cell c
5.8840
Å
α angle
111.71
°
β angle
108.36
°
γ angle
108.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2ScHg4
Li
2.00 · 28.6%
Sc
1.00 · 14.3%
Hg
4.00 · 57.1%

Energy & Stability

Energy above hull
0.1045
eV/atom
Formation energy
-0.2040
eV/atom
Corrected total energy
-13.0308
eV
Raw total energy
-13.0308
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.1173
Total magnetisation
0.0028
μB

Additional Information

Prototype ID

AB2C4_713_spg139

Decomposition

LiSc2Hg3 Hg LiHg

Computed at

2023-10-13 17:51:47

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: agm006014940).

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 agm006014940
data_agm006014940
_cell_length_a     5.88405
_cell_length_b     5.88405
_cell_length_c     5.88405
_cell_angle_alpha  111.70993
_cell_angle_beta   108.36361
_cell_angle_gamma  108.36360
_cell_volume       156.64150
_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
  Li1 Li 0.50000 0.50000 0.00000 1.00000
  Li2 Li 0.50000 0.00000 0.50000 1.00000
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.50000 0.00000 0.00000 1.00000
  Hg2 Hg 0.50000 0.50000 0.50000 1.00000
  Hg3 Hg 0.00000 0.00000 0.50000 1.00000
  Hg4 Hg 0.00000 0.50000 0.00000 1.00000
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