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Dy4InHg2Ir

Alexandria ALEX

Alex-ID: agm004806087 · Space group: R-3m (#166)

Basic Information

Formula
Dy4InHg2Ir
Alex-ID
agm004806087
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
195.00
ų
Cell a
5.1797
Å
Cell b
5.1797
Å
Cell c
8.9093
Å
α angle
73.10
°
β angle
73.10
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy4InHg2Ir
Dy
4.00 · 50.0%
In
1.00 · 12.5%
Hg
2.00 · 25.0%
Ir
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0217
eV/atom
Formation energy
-0.5660
eV/atom
Corrected total energy
-35.2951
eV
Raw total energy
-35.2951
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.7101
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_337_spg166

Decomposition

Dy11In9Ir4 Dy5HgIr2 Dy6Hg5Ir DyHg

Computed at

2022-07-14 08:41:29.970953

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: agm004806087).

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 agm004806087
data_agm004806087
_cell_length_a     5.17971
_cell_length_b     5.17971
_cell_length_c     8.90932
_cell_angle_alpha  73.10072
_cell_angle_beta   73.10072
_cell_angle_gamma  60.00000
_cell_volume       194.99737
_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 0.38725 0.38725 0.83824 1.00000
  Dy2 Dy 0.86672 0.86672 0.39985 1.00000
  Dy3 Dy 0.13328 0.13328 0.60015 1.00000
  Dy4 Dy 0.61275 0.61275 0.16176 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.73900 0.73900 0.78299 1.00000
  Hg2 Hg 0.26100 0.26100 0.21701 1.00000
  Ir1 Ir 0.50000 0.50000 0.50000 1.00000
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