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Dy6HgIr2

Alexandria ALEX

Alex-ID: agm005806545 · Space group: Immm (#71)

Basic Information

Formula
Dy6HgIr2
Alex-ID
agm005806545
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
466.20
ų
Cell a
8.4791
Å
Cell b
8.4791
Å
Cell c
8.4791
Å
α angle
104.22
°
β angle
111.18
°
γ angle
113.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy6HgIr2
Dy
12.00 · 66.7%
Hg
2.00 · 11.1%
Ir
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0449
eV/atom
Formation energy
-0.5803
eV/atom
Corrected total energy
-101.8561
eV
Raw total energy
-101.8561
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0071
eV
DOS at Fermi level
17.3070
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_712_spg71

Decomposition

Dy7Ir3 Dy5HgIr2 Dy4HgIr

Computed at

2023-07-07 00:11:11.570336

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: agm005806545).

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 agm005806545
data_agm005806545
_cell_length_a     8.47908
_cell_length_b     8.47908
_cell_length_c     8.47908
_cell_angle_alpha  104.22058
_cell_angle_beta   111.18454
_cell_angle_gamma  113.13951
_cell_volume       466.20221
_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 0.53557 0.71600 0.81956 1.00000
  Dy2 Dy 0.46443 0.28400 0.18044 1.00000
  Dy3 Dy 0.10356 0.28400 0.81956 1.00000
  Dy4 Dy 0.89644 0.71600 0.18044 1.00000
  Dy5 Dy 0.79872 0.76038 0.55910 1.00000
  Dy6 Dy 0.20128 0.23962 0.44090 1.00000
  Dy7 Dy 0.20128 0.76038 0.96166 1.00000
  Dy8 Dy 0.79872 0.23962 0.03834 1.00000
  Dy9 Dy 0.69172 0.36057 0.66886 1.00000
  Dy10 Dy 0.30828 0.63943 0.33114 1.00000
  Dy11 Dy 0.30828 0.97714 0.66886 1.00000
  Dy12 Dy 0.69172 0.02286 0.33114 1.00000
  Hg1 Hg 0.00000 0.50000 0.50000 1.00000
  Hg2 Hg 0.00000 0.00000 0.00000 1.00000
  Ir1 Ir 0.50000 0.36926 0.86926 1.00000
  Ir2 Ir 0.50000 0.63074 0.13074 1.00000
  Ir3 Ir 0.66607 1.00000 0.66607 1.00000
  Ir4 Ir 0.33393 0.00000 0.33393 1.00000
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