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LiY4Hg3

Alexandria ALEX

Alex-ID: agm005926257 · Space group: I4/mmm (#139)

Basic Information

Formula
LiY4Hg3
Alex-ID
agm005926257
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
205.13
ų
Cell a
5.2594
Å
Cell b
5.2593
Å
Cell c
8.2981
Å
α angle
108.52
°
β angle
108.48
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiY4Hg3
Y
4.00 · 50.0%
Hg
3.00 · 37.5%
Li
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0237
eV/atom
Formation energy
-0.3703
eV/atom
Corrected total energy
-31.8113
eV
Raw total energy
-31.8113
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.8432
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB3C4_344_spg139

Decomposition

LiYHg Y2Hg YHg

Computed at

2023-09-29 04:37:19.375055

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: agm005926257).

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 agm005926257
data_agm005926257
_cell_length_a     5.25935
_cell_length_b     5.25934
_cell_length_c     8.29805
_cell_angle_alpha  108.51732
_cell_angle_beta   108.47573
_cell_angle_gamma  90.00001
_cell_volume       205.13204
_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
  Y1 Y 0.37471 0.37459 0.74941 1.00000
  Y2 Y 0.62529 0.62541 0.25059 1.00000
  Y3 Y 0.12530 0.12540 0.25059 1.00000
  Y4 Y 0.87470 0.87460 0.74941 1.00000
  Hg1 Hg 0.00000 0.50000 0.00000 1.00000
  Hg2 Hg 0.74540 0.24516 0.49080 1.00000
  Hg3 Hg 0.25460 0.75484 0.50920 1.00000
  Li1 Li 0.50000 0.00000 0.00000 1.00000
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