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LiSmHg5

Alexandria ALEX

Alex-ID: agm005751202 · Space group: Cmmm (#65)

Basic Information

Formula
LiSmHg5
Alex-ID
agm005751202
Elements
3
Sites
7
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
182.46
ų
Cell a
5.3421
Å
Cell b
5.3421
Å
Cell c
6.6648
Å
α angle
90.00
°
β angle
90.00
°
γ angle
106.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiSmHg5
Li
1.00 · 14.3%
Sm
1.00 · 14.3%
Hg
5.00 · 71.4%

Energy & Stability

Energy above hull
0.1070
eV/atom
Formation energy
-0.1803
eV/atom
Corrected total energy
-9.7039
eV
Raw total energy
-9.7039
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0361
eV
DOS at Fermi level
3.7073
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC5_819_spg65

Decomposition

SmHg3 Hg LiHg

Computed at

2023-07-14 08:41:33.105789

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: agm005751202).

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 agm005751202
data_agm005751202
_cell_length_a     5.34212
_cell_length_b     5.34212
_cell_length_c     6.66480
_cell_angle_alpha  90.00111
_cell_angle_beta   89.99966
_cell_angle_gamma  106.40386
_cell_volume       182.45984
_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 0.50000 0.50000 0.50000 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.50000 0.99999 0.24939 1.00000
  Hg2 Hg 0.99997 0.50000 0.24939 1.00000
  Hg3 Hg 0.00000 0.00000 0.50000 1.00000
  Hg4 Hg 0.00003 0.50000 0.75061 1.00000
  Hg5 Hg 0.50000 0.00001 0.75061 1.00000
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