Navigation

HEAS Data Platform · Materials Science Database

Li2Ac3(HgPb2)2

Alexandria ALEX

Alex-ID: agm004488751 · Space group: P-3m1 (#164)

Basic Information

Formula
Li2Ac3(HgPb2)2
Alex-ID
agm004488751
Elements
4
Sites
11
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
353.22
ų
Cell a
5.0547
Å
Cell b
5.0547
Å
Cell c
15.9629
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Ac3(HgPb2)2
Li
2.00 · 18.2%
Ac
3.00 · 27.3%
Hg
2.00 · 18.2%
Pb
4.00 · 36.4%

Energy & Stability

Energy above hull
0.1269
eV/atom
Formation energy
-0.3525
eV/atom
Corrected total energy
-35.5855
eV
Raw total energy
-35.5855
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.8905
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A2B2C3D4_9_spg164

Decomposition

Li4Ac3Pb4 AcHgPb LiHg Ac2HgPb5

Computed at

2022-06-18 01:40:04.837994

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: agm004488751).

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 agm004488751
data_agm004488751
_cell_length_a     5.05474
_cell_length_b     5.05474
_cell_length_c     15.96292
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       353.21630
_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 0.66667 0.33333 0.43220 1.00000
  Li2 Li 0.33333 0.66667 0.56780 1.00000
  Ac1 Ac 0.00000 0.00000 0.71855 1.00000
  Ac2 Ac 0.00000 0.00000 0.00000 1.00000
  Ac3 Ac 0.00000 0.00000 0.28145 1.00000
  Hg1 Hg 0.66667 0.33333 0.82406 1.00000
  Hg2 Hg 0.33333 0.66667 0.17594 1.00000
  Pb1 Pb 0.66667 0.33333 0.11740 1.00000
  Pb2 Pb 0.33333 0.66667 0.88260 1.00000
  Pb3 Pb 0.66667 0.33333 0.61344 1.00000
  Pb4 Pb 0.33333 0.66667 0.38656 1.00000
Get direct link