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Dy3NiHg2

Alexandria ALEX

Alex-ID: agm003418702 · Space group: Immm (#71)

Basic Information

Formula
Dy3NiHg2
Alex-ID
agm003418702
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
314.81
ų
Cell a
5.8661
Å
Cell b
7.5673
Å
Cell c
7.9033
Å
α angle
103.82
°
β angle
111.78
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy3NiHg2
Dy
6.00 · 50.0%
Ni
2.00 · 16.7%
Hg
4.00 · 33.3%

Energy & Stability

Energy above hull
0.1514
eV/atom
Formation energy
-0.3013
eV/atom
Corrected total energy
-44.2499
eV
Raw total energy
-44.2499
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.3988
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C3_425_spg71

Decomposition

DyNi DyHg

Computed at

2022-02-13 18:11:28.548230

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: agm003418702).

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 agm003418702
data_agm003418702
_cell_length_a     5.86612
_cell_length_b     7.56733
_cell_length_c     7.90327
_cell_angle_alpha  103.82417
_cell_angle_beta   111.78471
_cell_angle_gamma  90.00000
_cell_volume       314.80817
_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 0.49871 0.25000 1.00000 1.00000
  Dy2 Dy 0.50129 0.75000 0.00000 1.00000
  Dy3 Dy 0.13043 0.06387 0.25929 1.00000
  Dy4 Dy 0.87114 0.43613 0.74071 1.00000
  Dy5 Dy 0.12886 0.56387 0.25929 1.00000
  Dy6 Dy 0.86957 0.93613 0.74071 1.00000
  Ni1 Ni 0.00078 0.75000 1.00000 1.00000
  Ni2 Ni 0.99922 0.25000 0.00000 1.00000
  Hg1 Hg 0.68897 0.59634 0.37957 1.00000
  Hg2 Hg 0.69060 0.09634 0.37957 1.00000
  Hg3 Hg 0.30940 0.90366 0.62043 1.00000
  Hg4 Hg 0.31103 0.40366 0.62043 1.00000
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