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Y6HgIr2

Alexandria ALEX

Alex-ID: agm005800567 · Space group: Immm (#71)

Basic Information

Formula
Y6HgIr2
Alex-ID
agm005800567
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
471.40
ų
Cell a
8.5077
Å
Cell b
8.5077
Å
Cell c
8.5077
Å
α angle
104.64
°
β angle
111.02
°
γ angle
112.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y6HgIr2
Y
12.00 · 66.7%
Hg
2.00 · 11.1%
Ir
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0366
eV/atom
Formation energy
-0.5754
eV/atom
Corrected total energy
-124.0798
eV
Raw total energy
-124.0798
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0326
eV
DOS at Fermi level
18.6211
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_712_spg71

Decomposition

Y4HgIr Y7Ir3 Y5HgIr2

Computed at

2023-07-10 14:36:57.837862

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: agm005800567).

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 agm005800567
data_agm005800567
_cell_length_a     8.50766
_cell_length_b     8.50766
_cell_length_c     8.50766
_cell_angle_alpha  104.64286
_cell_angle_beta   111.02090
_cell_angle_gamma  112.86110
_cell_volume       471.40332
_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
  Y1 Y 0.53690 0.71786 0.81904 1.00000
  Y2 Y 0.46310 0.28214 0.18096 1.00000
  Y3 Y 0.10118 0.28214 0.81904 1.00000
  Y4 Y 0.89882 0.71786 0.18096 1.00000
  Y5 Y 0.79932 0.75966 0.55898 1.00000
  Y6 Y 0.20068 0.24034 0.44102 1.00000
  Y7 Y 0.20068 0.75966 0.96034 1.00000
  Y8 Y 0.79932 0.24034 0.03966 1.00000
  Y9 Y 0.69162 0.36140 0.66978 1.00000
  Y10 Y 0.30838 0.63860 0.33022 1.00000
  Y11 Y 0.30838 0.97817 0.66978 1.00000
  Y12 Y 0.69162 0.02183 0.33022 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 0.37156 0.87156 1.00000
  Ir2 Ir 0.50000 0.62844 0.12844 1.00000
  Ir3 Ir 0.66477 1.00000 0.66477 1.00000
  Ir4 Ir 0.33523 0.00000 0.33523 1.00000
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