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Dy5InHg6

Alexandria ALEX

Alex-ID: agm006115811 · Space group: Cmmm (#65)

Basic Information

Formula
Dy5InHg6
Alex-ID
agm006115811
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
302.76
ų
Cell a
5.2089
Å
Cell b
7.4982
Å
Cell c
8.1705
Å
α angle
90.00
°
β angle
71.58
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy5InHg6
Dy
5.00 · 41.7%
Hg
6.00 · 50.0%
In
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0153
eV/atom
Formation energy
-0.4137
eV/atom
Corrected total energy
-32.9188
eV
Raw total energy
-32.9188
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0058
eV
DOS at Fermi level
9.1909
Total magnetisation
0.0150
μB

Additional Information

Prototype ID

AB5C6_47_spg65

Decomposition

Dy3Hg4 Dy3In5 DyIn3

Computed at

2023-09-17 02:39:25.936043

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: agm006115811).

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 agm006115811
data_agm006115811
_cell_length_a     5.20893
_cell_length_b     7.49821
_cell_length_c     8.17045
_cell_angle_alpha  89.99997
_cell_angle_beta   71.57609
_cell_angle_gamma  89.99997
_cell_volume       302.76166
_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 0.67350 0.50000 0.65249 1.00000
  Dy2 Dy 0.34636 0.00000 0.30809 1.00000
  Dy3 Dy 0.00000 0.50000 0.00000 1.00000
  Dy4 Dy 0.65364 1.00000 0.69191 1.00000
  Dy5 Dy 0.32650 0.50000 0.34751 1.00000
  Hg1 Hg 0.83069 0.75974 0.33888 1.00000
  Hg2 Hg 0.83068 0.24026 0.33888 1.00000
  Hg3 Hg 0.50001 0.26764 1.00000 1.00000
  Hg4 Hg 0.49999 0.73236 0.00000 1.00000
  Hg5 Hg 0.16932 0.75974 0.66112 1.00000
  Hg6 Hg 0.16931 0.24026 0.66112 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
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