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LiPm5Hg6

Alexandria ALEX

Alex-ID: agm006108705 · Space group: Immm (#71)

Basic Information

Formula
LiPm5Hg6
Alex-ID
agm006108705
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
318.54
ų
Cell a
5.3037
Å
Cell b
9.2616
Å
Cell c
9.2616
Å
α angle
120.69
°
β angle
106.69
°
γ angle
106.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiPm5Hg6
Pm
5.00 · 41.7%
Hg
6.00 · 50.0%
Li
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0164
eV/atom
Formation energy
-0.4230
eV/atom
Corrected total energy
-32.9083
eV
Raw total energy
-32.9083
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0087
eV
DOS at Fermi level
11.9405
Total magnetisation
0.0095
μB

Additional Information

Prototype ID

AB5C6_53_spg71

Decomposition

LiPmHg2 PmHg

Computed at

2023-08-31 05:38:20.656279

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: agm006108705).

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 agm006108705
data_agm006108705
_cell_length_a     5.30375
_cell_length_b     9.26156
_cell_length_c     9.26156
_cell_angle_alpha  120.69471
_cell_angle_beta   106.69005
_cell_angle_gamma  106.69005
_cell_volume       318.54038
_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
  Pm1 Pm 0.50000 0.16343 0.83657 1.00000
  Pm2 Pm 0.00000 0.33175 0.66825 1.00000
  Pm3 Pm 0.50000 0.50000 0.50000 1.00000
  Pm4 Pm 1.00000 0.66825 0.33175 1.00000
  Pm5 Pm 0.50000 0.83657 0.16343 1.00000
  Hg1 Hg 0.24054 0.08118 0.39961 1.00000
  Hg2 Hg 0.75946 0.60039 0.91882 1.00000
  Hg3 Hg 0.73796 0.23856 0.23856 1.00000
  Hg4 Hg 0.26204 0.76144 0.76144 1.00000
  Hg5 Hg 0.24054 0.39961 0.08118 1.00000
  Hg6 Hg 0.75946 0.91882 0.60039 1.00000
  Li1 Li 0.00000 0.00000 0.00000 1.00000
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