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Y6Hg5Ir

Alexandria ALEX

Alex-ID: agm006079092 · Space group: Immm (#71)

Basic Information

Formula
Y6Hg5Ir
Alex-ID
agm006079092
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
297.76
ų
Cell a
5.1602
Å
Cell b
7.4532
Å
Cell c
8.9711
Å
α angle
114.54
°
β angle
106.71
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y6Hg5Ir
Y
6.00 · 50.0%
Ir
1.00 · 8.3%
Hg
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0033
eV/atom
Formation energy
-0.5503
eV/atom
Corrected total energy
-56.0474
eV
Raw total energy
-56.0474
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.6311
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_53_spg71

Decomposition

Y6Hg5Ir

Computed at

2023-09-11 22:19:56.330351

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: agm006079092).

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 agm006079092
data_agm006079092
_cell_length_a     5.16021
_cell_length_b     7.45318
_cell_length_c     8.97111
_cell_angle_alpha  114.54324
_cell_angle_beta   106.71277
_cell_angle_gamma  90.00377
_cell_volume       297.75511
_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 0.15684 0.39220 0.31354 1.00000
  Y2 Y 0.15670 0.92134 0.31354 1.00000
  Y3 Y 0.50026 0.22705 1.00000 1.00000
  Y4 Y 0.49974 0.77295 0.00000 1.00000
  Y5 Y 0.84330 0.07866 0.68646 1.00000
  Y6 Y 0.84316 0.60780 0.68646 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.31722 0.81722 0.63443 1.00000
  Hg2 Hg 0.66567 0.66567 0.33135 1.00000
  Hg3 Hg 0.00000 0.50000 0.00000 1.00000
  Hg4 Hg 0.33433 0.33433 0.66865 1.00000
  Hg5 Hg 0.68278 0.18278 0.36557 1.00000
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