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Dy5HgPb4

Alexandria ALEX

Alex-ID: agm003661025 · Space group: I4 (#79)

Basic Information

Formula
Dy5HgPb4
Alex-ID
agm003661025
Elements
3
Sites
10
Space group
I4 (#79)
Crystal system
tetragonal
Volume
304.36
ų
Cell a
6.3131
Å
Cell b
7.6272
Å
Cell c
7.6272
Å
α angle
80.14
°
β angle
65.55
°
γ angle
65.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy5HgPb4
Dy
5.00 · 50.0%
Hg
1.00 · 10.0%
Pb
4.00 · 40.0%

Energy & Stability

Energy above hull
0.1745
eV/atom
Formation energy
-0.3259
eV/atom
Corrected total energy
-41.4716
eV
Raw total energy
-41.4716
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.9364
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_149_spg79

Decomposition

Dy3Hg5 Dy5Pb4 DyHgPb

Computed at

2022-04-06 11:40:53.098121

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: agm003661025).

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 agm003661025
data_agm003661025
_cell_length_a     6.31310
_cell_length_b     7.62723
_cell_length_c     7.62723
_cell_angle_alpha  80.13808
_cell_angle_beta   65.55289
_cell_angle_gamma  65.55289
_cell_volume       304.35963
_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 0.87638 0.40601 0.78580 1.00000
  Dy2 Dy 0.28238 0.78580 0.59399 1.00000
  Dy3 Dy 0.66218 0.21420 0.40601 1.00000
  Dy4 Dy 0.06818 0.59399 0.21420 1.00000
  Dy5 Dy 0.62218 1.00000 0.00000 1.00000
  Hg1 Hg 0.12216 0.00000 1.00000 1.00000
  Pb1 Pb 0.36593 0.39081 0.81575 1.00000
  Pb2 Pb 0.75674 0.81575 0.60919 1.00000
  Pb3 Pb 0.18168 0.18425 0.39081 1.00000
  Pb4 Pb 0.57249 0.60919 0.18425 1.00000
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