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Li7Y3Hg4

Alexandria ALEX

Alex-ID: agm005697377 · Space group: C2/m (#12)

Basic Information

Formula
Li7Y3Hg4
Alex-ID
agm005697377
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
293.08
ų
Cell a
4.8171
Å
Cell b
8.4620
Å
Cell c
8.4584
Å
α angle
64.52
°
β angle
73.46
°
γ angle
73.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li7Y3Hg4
Li
7.00 · 50.0%
Y
3.00 · 21.4%
Hg
4.00 · 28.6%

Energy & Stability

Energy above hull
0.0535
eV/atom
Formation energy
-0.2542
eV/atom
Corrected total energy
-37.7882
eV
Raw total energy
-37.7882
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0147
eV
DOS at Fermi level
10.2295
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C7_31_spg12

Decomposition

LiYHg Li3Hg Y2Hg

Computed at

2023-06-29 17:14:47.060096

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: agm005697377).

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 agm005697377
data_agm005697377
_cell_length_a     4.81710
_cell_length_b     8.46198
_cell_length_c     8.45844
_cell_angle_alpha  64.52173
_cell_angle_beta   73.45603
_cell_angle_gamma  73.46315
_cell_volume       293.08410
_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 0.34241 0.80506 0.51012 1.00000
  Li2 Li 0.50627 0.16481 0.82266 1.00000
  Li3 Li 0.85670 0.34285 0.94375 1.00000
  Li4 Li 0.65759 0.19494 0.48988 1.00000
  Li5 Li 0.14330 0.65715 0.05625 1.00000
  Li6 Li 0.00000 0.00000 0.00000 1.00000
  Li7 Li 0.49373 0.83519 0.17734 1.00000
  Y1 Y 0.27535 0.22415 0.22515 1.00000
  Y2 Y 0.72465 0.77585 0.77485 1.00000
  Y3 Y 0.00000 0.50000 0.50000 1.00000
  Hg1 Hg 0.64917 0.49792 0.20375 1.00000
  Hg2 Hg 0.35083 0.50208 0.79625 1.00000
  Hg3 Hg 0.86165 0.93552 0.34118 1.00000
  Hg4 Hg 0.13835 0.06448 0.65882 1.00000
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