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Y3Hg3Pb4

Alexandria ALEX

Alex-ID: agm005680433 · Space group: I-43d (#220)

Basic Information

Formula
Y3Hg3Pb4
Alex-ID
agm005680433
Elements
3
Sites
20
Space group
I-43d (#220)
Crystal system
cubic
Volume
556.49
ų
Cell a
8.9748
Å
Cell b
8.9748
Å
Cell c
8.9748
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y3Hg3Pb4
Y
6.00 · 30.0%
Hg
6.00 · 30.0%
Pb
8.00 · 40.0%

Energy & Stability

Energy above hull
0.1199
eV/atom
Formation energy
-0.2580
eV/atom
Corrected total energy
-75.7698
eV
Raw total energy
-75.7698
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.4054
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C4_1_spg220

Decomposition

Y2HgPb3 YHgPb Y2(HgPb)3

Computed at

2023-06-29 09:10:18.476204

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: agm005680433).

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 agm005680433
data_agm005680433
_cell_length_a     8.97485
_cell_length_b     8.97485
_cell_length_c     8.97485
_cell_angle_alpha  109.47121
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47123
_cell_volume       556.49235
_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
  Y1 Y 0.62500 0.75000 0.87500 1.00000
  Y2 Y 0.87500 0.25000 0.62500 1.00000
  Y3 Y 0.12500 0.37500 0.25000 1.00000
  Y4 Y 0.37500 0.12500 0.75000 1.00000
  Y5 Y 0.25000 0.87500 0.12500 1.00000
  Y6 Y 0.75000 0.62500 0.37500 1.00000
  Hg1 Hg 0.12500 0.75000 0.37500 1.00000
  Hg2 Hg 0.37500 0.25000 0.12500 1.00000
  Hg3 Hg 0.62500 0.87500 0.25000 1.00000
  Hg4 Hg 0.87500 0.62500 0.75000 1.00000
  Hg5 Hg 0.25000 0.37500 0.62500 1.00000
  Hg6 Hg 0.75000 0.12500 0.87500 1.00000
  Pb1 Pb 1.00000 1.00000 0.29567 1.00000
  Pb2 Pb 0.50000 0.29567 0.50000 1.00000
  Pb3 Pb 0.70433 0.20433 0.20433 1.00000
  Pb4 Pb 1.00000 1.00000 0.79567 1.00000
  Pb5 Pb 0.79567 0.50000 0.00000 1.00000
  Pb6 Pb 0.50000 0.79567 0.50000 1.00000
  Pb7 Pb 0.29567 0.50000 0.00000 1.00000
  Pb8 Pb 0.20433 0.70433 0.70433 1.00000
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