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HEAS Data Platform · Materials Science Database

Dy8Ni4Hg

Alexandria ALEX

Alex-ID: agm097991728 · Space group: Pm (#6)

Basic Information

Formula
Dy8Ni4Hg
Alex-ID
agm097991728
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
309.44
ų
Cell a
4.8034
Å
Cell b
8.4271
Å
Cell c
9.6881
Å
α angle
52.10
°
β angle
90.00
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy8Ni4Hg
Dy
8.00 · 61.5%
Ni
4.00 · 30.8%
Hg
1.00 · 7.7%

Energy & Stability

Energy above hull
0.1047
eV/atom
Formation energy
-0.2649
eV/atom
Corrected total energy
-63.7705
eV
Raw total energy
-63.7705
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0077
eV
DOS at Fermi level
12.6576
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1156_spg38

Decomposition

Dy12Ni5Hg Dy4NiHg DyNi

Computed at

2025-06-17 06:35:27

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: agm097991728).

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 agm097991728
data_agm097991728
_cell_length_a     4.80342
_cell_length_b     8.42712
_cell_length_c     9.68815
_cell_angle_alpha  52.09765
_cell_angle_beta   89.99541
_cell_angle_gamma  89.99420
_cell_volume       309.44277
_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 0.26933 0.19931 0.28279 1.00000
  Dy2 Dy 0.26923 0.70423 0.13679 1.00000
  Dy3 Dy 0.26925 0.71609 0.60534 1.00000
  Dy4 Dy 0.26924 0.06571 0.71474 1.00000
  Dy5 Dy 0.76931 0.86885 0.28786 1.00000
  Dy6 Dy 0.76921 0.36793 0.40940 1.00000
  Dy7 Dy 0.76933 0.36114 0.75837 1.00000
  Dy8 Dy 0.76924 0.68242 0.88634 1.00000
  Ni1 Ni 0.76919 0.95202 0.95495 1.00000
  Ni2 Ni 0.26922 0.50644 0.94809 1.00000
  Ni3 Ni 0.26901 0.47002 0.50010 1.00000
  Ni4 Ni 0.76911 0.96835 0.50893 1.00000
  Hg1 Hg 0.26932 0.13749 0.00631 1.00000
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