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La2Hg3Pb2

Alexandria ALEX

Alex-ID: agm010070834 · Space group: R-3m (#166)

Basic Information

Formula
La2Hg3Pb2
Alex-ID
agm010070834
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
201.33
ų
Cell a
5.3406
Å
Cell b
5.3406
Å
Cell c
8.7193
Å
α angle
72.02
°
β angle
72.02
°
γ angle
60.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Hg3Pb2
La
2.00 · 28.6%
Hg
3.00 · 42.9%
Pb
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0683
eV/atom
Formation energy
-0.3893
eV/atom
Corrected total energy
-21.0795
eV
Raw total energy
-21.0795
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0166
eV
DOS at Fermi level
4.1875
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_550_spg2

Decomposition

La2Hg3Pb LaHg2Pb La2HgPb5

Computed at

2024-03-27 14:03:32

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: agm010070834).

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 agm010070834
data_agm010070834
_cell_length_a     5.34063
_cell_length_b     5.34063
_cell_length_c     8.71932
_cell_angle_alpha  72.01992
_cell_angle_beta   72.01992
_cell_angle_gamma  60.05583
_cell_volume       201.33480
_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
  La1 La 0.58393 0.58393 0.75018 1.00000
  La2 La 0.41607 0.41607 0.24982 1.00000
  Hg1 Hg 0.28767 0.28767 0.63908 1.00000
  Hg2 Hg 0.00000 0.00000 0.50000 1.00000
  Hg3 Hg 0.71233 0.71233 0.36092 1.00000
  Pb1 Pb 0.15240 0.15240 0.04302 1.00000
  Pb2 Pb 0.84760 0.84760 0.95698 1.00000
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