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Dy8Hg4Ir

Alexandria ALEX

Alex-ID: agm097293238 · Space group: Pm (#6)

Basic Information

Formula
Dy8Hg4Ir
Alex-ID
agm097293238
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
353.16
ų
Cell a
5.0929
Å
Cell b
7.4474
Å
Cell c
9.5735
Å
α angle
103.44
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy8Hg4Ir
Dy
8.00 · 61.5%
Hg
4.00 · 30.8%
Ir
1.00 · 7.7%

Energy & Stability

Energy above hull
0.0957
eV/atom
Formation energy
-0.3828
eV/atom
Corrected total energy
-52.1107
eV
Raw total energy
-52.1107
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.3242
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1227_spg6

Decomposition

Dy2Hg Dy4HgIr DyHg

Computed at

2025-06-15 05:16:33

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: agm097293238).

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 agm097293238
data_agm097293238
_cell_length_a     5.09286
_cell_length_b     7.44742
_cell_length_c     9.57348
_cell_angle_alpha  103.44232
_cell_angle_beta   89.99906
_cell_angle_gamma  89.99977
_cell_volume       353.16166
_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 0.26922 0.12865 0.38039 1.00000
  Dy2 Dy 0.26926 0.26530 0.89413 1.00000
  Dy3 Dy 0.26922 0.61422 0.25802 1.00000
  Dy4 Dy 0.26925 0.74845 0.88184 1.00000
  Dy5 Dy 0.76924 0.30911 0.18376 1.00000
  Dy6 Dy 0.76919 0.27532 0.62341 1.00000
  Dy7 Dy 0.76922 0.87082 0.16379 1.00000
  Dy8 Dy 0.76919 0.74098 0.52302 1.00000
  Hg1 Hg 0.76926 0.00514 0.85931 1.00000
  Hg2 Hg 0.26919 0.94720 0.62671 1.00000
  Hg3 Hg 0.76928 0.51469 0.94014 1.00000
  Hg4 Hg 0.26918 0.50651 0.56103 1.00000
  Ir1 Ir 0.26929 0.07361 0.10446 1.00000
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