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Li3ScHg4

Alexandria ALEX

Alex-ID: agm078551082 · Space group: Pmmm (#47)

Basic Information

Formula
Li3ScHg4
Alex-ID
agm078551082
Elements
3
Sites
8
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
156.46
ų
Cell a
3.3962
Å
Cell b
4.8371
Å
Cell c
9.5242
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3ScHg4
Li
3.00 · 37.5%
Sc
1.00 · 12.5%
Hg
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0142
eV/atom
Formation energy
-0.3395
eV/atom
Corrected total energy
-16.2325
eV
Raw total energy
-16.2325
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0186
eV
DOS at Fermi level
3.9565
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_37_spg47

Decomposition

LiSc2Hg3 LiHg

Computed at

2025-01-09 16:51:53

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: agm078551082).

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 agm078551082
data_agm078551082
_cell_length_a     3.39615
_cell_length_b     4.83707
_cell_length_c     9.52418
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       156.45760
_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 0.00000 0.00000 0.25024 1.00000
  Li2 Li 0.00000 0.00000 0.74976 1.00000
  Li3 Li 0.00000 0.50000 0.50000 1.00000
  Sc1 Sc 0.00000 0.50000 0.00000 1.00000
  Hg1 Hg 0.50000 0.50000 0.26076 1.00000
  Hg2 Hg 0.50000 0.50000 0.73924 1.00000
  Hg3 Hg 0.50000 0.00000 0.00000 1.00000
  Hg4 Hg 0.50000 0.00000 0.50000 1.00000
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