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Dy3Hg2Ir

Alexandria ALEX

Alex-ID: agm033647782 · Space group: C2/m (#12)

Basic Information

Formula
Dy3Hg2Ir
Alex-ID
agm033647782
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
321.83
ų
Cell a
6.8612
Å
Cell b
6.8612
Å
Cell c
7.6120
Å
α angle
82.89
°
β angle
97.11
°
γ angle
67.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy3Hg2Ir
Dy
6.00 · 50.0%
Hg
4.00 · 33.3%
Ir
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0813
eV/atom
Formation energy
-0.5290
eV/atom
Corrected total energy
-53.1357
eV
Raw total energy
-53.1357
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0048
eV
DOS at Fermi level
7.0791
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1840_spg65

Decomposition

Dy6Hg5Ir Dy2HgIr

Computed at

2025-04-13 20:30:05

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: agm033647782).

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 agm033647782
data_agm033647782
_cell_length_a     6.86123
_cell_length_b     6.86123
_cell_length_c     7.61205
_cell_angle_alpha  82.88802
_cell_angle_beta   97.11198
_cell_angle_gamma  67.14526
_cell_volume       321.83288
_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 0.09036 0.55110 0.23272 1.00000
  Dy2 Dy 0.31659 0.68341 0.81866 1.00000
  Dy3 Dy 0.90964 0.44890 0.76728 1.00000
  Dy4 Dy 0.55110 0.09036 0.76728 1.00000
  Dy5 Dy 0.44890 0.90964 0.23272 1.00000
  Dy6 Dy 0.68341 0.31659 0.18134 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
  Hg2 Hg 0.50000 0.50000 0.50000 1.00000
  Hg3 Hg 0.86897 0.86897 0.50000 1.00000
  Hg4 Hg 0.13103 0.13103 0.50000 1.00000
  Ir1 Ir 0.31092 0.31092 0.00000 1.00000
  Ir2 Ir 0.68908 0.68908 0.00000 1.00000
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