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Dy6Hg3IrPd2

Alexandria ALEX

Alex-ID: agm041293095 · Space group: Cmmm (#65)

Basic Information

Formula
Dy6Hg3IrPd2
Alex-ID
agm041293095
Elements
4
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
280.90
ų
Cell a
7.8792
Å
Cell b
7.8792
Å
Cell c
7.5737
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy6Hg3IrPd2
Dy
6.00 · 50.0%
Hg
3.00 · 25.0%
Ir
1.00 · 8.3%
Pd
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0099
eV/atom
Formation energy
-0.6821
eV/atom
Corrected total energy
-56.1375
eV
Raw total energy
-56.1375
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.4499
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_242_spg12

Decomposition

Dy2HgIr Dy6Hg5Ir DyPd

Computed at

2024-12-20 06:24:37

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: agm041293095).

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 agm041293095
data_agm041293095
_cell_length_a     7.87921
_cell_length_b     7.87921
_cell_length_c     7.57371
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.31482
_cell_volume       280.90057
_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 0.33693 0.66307 0.27389 1.00000
  Dy2 Dy 0.00000 0.00000 0.72116 1.00000
  Dy3 Dy 0.66307 0.33693 0.72611 1.00000
  Dy4 Dy 0.66307 0.33693 0.27389 1.00000
  Dy5 Dy 0.00000 0.00000 0.27884 1.00000
  Dy6 Dy 0.33693 0.66307 0.72611 1.00000
  Hg1 Hg 0.83386 0.16614 0.00000 1.00000
  Hg2 Hg 0.16614 0.83386 0.00000 1.00000
  Hg3 Hg 0.50000 0.50000 0.00000 1.00000
  Ir1 Ir 0.50000 0.50000 0.50000 1.00000
  Pd1 Pd 0.17338 0.82662 0.50000 1.00000
  Pd2 Pd 0.82662 0.17338 0.50000 1.00000
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