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Dy2Hg6Pb

Alexandria ALEX

Alex-ID: agm005676304 · Space group: P6/mmm (#191)

Basic Information

Formula
Dy2Hg6Pb
Alex-ID
agm005676304
Elements
3
Sites
9
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
225.90
ų
Cell a
3.4121
Å
Cell b
8.7449
Å
Cell c
8.7426
Å
α angle
120.01
°
β angle
89.87
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2Hg6Pb
Dy
2.00 · 22.2%
Hg
6.00 · 66.7%
Pb
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0777
eV/atom
Formation energy
-0.1922
eV/atom
Corrected total energy
-16.8116
eV
Raw total energy
-16.8116
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
4.7638
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_650_spg65

Decomposition

DyHg2Pb DyHg3 Hg

Computed at

2023-07-07 00:08:49.543775

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: agm005676304).

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 agm005676304
data_agm005676304
_cell_length_a     3.41212
_cell_length_b     8.74493
_cell_length_c     8.74261
_cell_angle_alpha  120.00878
_cell_angle_beta   89.87322
_cell_angle_gamma  90.00001
_cell_volume       225.89814
_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
  Dy1 Dy 0.99979 0.33323 0.66646 1.00000
  Dy2 Dy 0.00021 0.66677 0.33354 1.00000
  Hg1 Hg 0.49901 0.33514 0.33512 1.00000
  Hg2 Hg 0.50099 0.66486 0.66488 1.00000
  Hg3 Hg 0.50099 0.00002 0.66488 1.00000
  Hg4 Hg 0.50000 0.66478 1.00000 1.00000
  Hg5 Hg 0.50000 0.33522 1.00000 1.00000
  Hg6 Hg 0.49901 0.99998 0.33512 1.00000
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
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