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Li2HoHgPb2

Alexandria ALEX

Alex-ID: agm050679201 · Space group: P-3m1 (#164)

Basic Information

Formula
Li2HoHgPb2
Alex-ID
agm050679201
Elements
4
Sites
6
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
139.98
ų
Cell a
4.9723
Å
Cell b
4.9723
Å
Cell c
6.5375
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2HoHgPb2
Li
2.00 · 33.3%
Ho
1.00 · 16.7%
Hg
1.00 · 16.7%
Pb
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0369
eV/atom
Formation energy
-0.3359
eV/atom
Corrected total energy
-18.1995
eV
Raw total energy
-18.1995
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.0832
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D2_308_spg164

Decomposition

Li5Hg4Pb LiHoPb LiHoPb2 HoPb2

Computed at

2025-04-16 02:07:13

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: agm050679201).

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 agm050679201
data_agm050679201
_cell_length_a     4.97231
_cell_length_b     4.97231
_cell_length_c     6.53754
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       139.97882
_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 0.33333 0.66667 0.82175 1.00000
  Li2 Li 0.66667 0.33333 0.17825 1.00000
  Ho1 Ho 0.00000 0.00000 0.50000 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
  Pb1 Pb 0.33333 0.66667 0.29473 1.00000
  Pb2 Pb 0.66667 0.33333 0.70527 1.00000
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