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HgIr2

Alexandria ALEX

Alex-ID: agm005443475 · Space group: P-62m (#189)

Basic Information

Formula
HgIr2
Alex-ID
agm005443475
Elements
2
Sites
6
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
99.64
ų
Cell a
4.9781
Å
Cell b
4.9781
Å
Cell c
4.6426
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HgIr2
Hg
2.00 · 33.3%
Ir
4.00 · 66.7%

Energy & Stability

Energy above hull
0.5491
eV/atom
Formation energy
0.5491
eV/atom
Corrected total energy
-32.8712
eV
Raw total energy
-32.8712
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0278
eV
DOS at Fermi level
8.1771
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB2_84_spg63

Decomposition

Ir Hg

Computed at

2023-03-21 07:05:15.778733

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: agm005443475).

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 agm005443475
data_agm005443475
_cell_length_a     4.97811
_cell_length_b     4.97811
_cell_length_c     4.64260
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       99.63717
_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
  Hg1 Hg 0.66667 0.33333 0.00000 1.00000
  Hg2 Hg 0.33333 0.66667 0.00000 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
  Ir2 Ir 0.00000 0.30548 0.50000 1.00000
  Ir3 Ir 0.69452 0.69452 0.50000 1.00000
  Ir4 Ir 0.30548 0.00000 0.50000 1.00000
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