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Y4InHg2Ir

Alexandria ALEX

Alex-ID: agm044838729 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Y4InHg2Ir
Alex-ID
agm044838729
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
196.33
ų
Cell a
8.9194
Å
Cell b
8.9194
Å
Cell c
8.9194
Å
α angle
33.86
°
β angle
33.86
°
γ angle
33.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y4InHg2Ir
Y
4.00 · 50.0%
In
1.00 · 12.5%
Hg
2.00 · 25.0%
Ir
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0166
eV/atom
Formation energy
-0.5798
eV/atom
Corrected total energy
-42.8429
eV
Raw total energy
-42.8429
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.2680
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_367_spg23

Decomposition

Y5HgIr2 Y6Hg5Ir Y11In9Ir4 YHg

Computed at

2025-04-01 23:04:08

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: agm044838729).

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 agm044838729
data_agm044838729
_cell_length_a     8.91942
_cell_length_b     8.91942
_cell_length_c     8.91942
_cell_angle_alpha  33.86239
_cell_angle_beta   33.86239
_cell_angle_gamma  33.86239
_cell_volume       196.33320
_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 0.61383 0.61383 0.61383 1.00000
  Y2 Y 0.13279 0.13279 0.13279 1.00000
  Y3 Y 0.86721 0.86721 0.86721 1.00000
  Y4 Y 0.38617 0.38617 0.38617 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.25929 0.25929 0.25929 1.00000
  Hg2 Hg 0.74071 0.74071 0.74071 1.00000
  Ir1 Ir 0.50000 0.50000 0.50000 1.00000
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