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LiY3Hg4

Alexandria ALEX

Alex-ID: agm048437757 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
LiY3Hg4
Alex-ID
agm048437757
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
194.73
ų
Cell a
8.0797
Å
Cell b
8.0797
Å
Cell c
8.0797
Å
α angle
142.44
°
β angle
142.44
°
γ angle
54.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiY3Hg4
Li
1.00 · 12.5%
Y
3.00 · 37.5%
Hg
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.4564
eV/atom
Corrected total energy
-26.3976
eV
Raw total energy
-26.3976
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0373
eV
DOS at Fermi level
4.9022
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB3C4_344_spg139

Decomposition

LiY3Hg4

Computed at

2025-02-05 13:19:38

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: agm048437757).

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 agm048437757
data_agm048437757
_cell_length_a     8.07975
_cell_length_b     8.07975
_cell_length_c     8.07975
_cell_angle_alpha  142.43564
_cell_angle_beta   142.43564
_cell_angle_gamma  54.17313
_cell_volume       194.73030
_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 0.00000 1.00000
  Y1 Y 0.50000 0.50000 0.00000 1.00000
  Y2 Y 0.24110 0.24110 0.00000 1.00000
  Y3 Y 0.75890 0.75890 0.00000 1.00000
  Hg1 Hg 0.38051 0.88051 0.50000 1.00000
  Hg2 Hg 0.61949 0.11949 0.50000 1.00000
  Hg3 Hg 0.11949 0.61949 0.50000 1.00000
  Hg4 Hg 0.88051 0.38051 0.50000 1.00000
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