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Li4Sm3Hg4

Alexandria ALEX

Alex-ID: agm005696957 · Space group: Immm (#71)

Basic Information

Formula
Li4Sm3Hg4
Alex-ID
agm005696957
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
256.59
ų
Cell a
4.5830
Å
Cell b
7.7158
Å
Cell c
8.5314
Å
α angle
116.89
°
β angle
105.58
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li4Sm3Hg4
Li
4.00 · 36.4%
Sm
3.00 · 27.3%
Hg
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0378
eV/atom
Formation energy
-0.3085
eV/atom
Corrected total energy
-26.6635
eV
Raw total energy
-26.6635
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.5983
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_1_spg71

Decomposition

LiSmHg Li3Hg SmHg

Computed at

2023-06-29 20:46:32.670291

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: agm005696957).

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 agm005696957
data_agm005696957
_cell_length_a     4.58305
_cell_length_b     7.71581
_cell_length_c     8.53137
_cell_angle_alpha  116.88506
_cell_angle_beta   105.58096
_cell_angle_gamma  90.00000
_cell_volume       256.58693
_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 0.32262 0.13635 0.64524 1.00000
  Li2 Li 0.67738 0.49111 0.35476 1.00000
  Li3 Li 0.67738 0.86365 0.35476 1.00000
  Li4 Li 0.32262 0.50889 0.64524 1.00000
  Sm1 Sm 0.11676 0.11676 0.23352 1.00000
  Sm2 Sm 0.88324 0.88324 0.76648 1.00000
  Sm3 Sm 0.00000 0.50000 0.00000 1.00000
  Hg1 Hg 0.22392 0.72392 0.44783 1.00000
  Hg2 Hg 0.77608 0.27608 0.55217 1.00000
  Hg3 Hg 0.50000 0.79695 0.00000 1.00000
  Hg4 Hg 0.50000 0.20305 1.00000 1.00000
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