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HgIr

Alexandria ALEX

Alex-ID: agm005462865 · Space group: Cm (#8)

Basic Information

Formula
HgIr
Alex-ID
agm005462865
Elements
2
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
107.87
ų
Cell a
6.5146
Å
Cell b
6.5146
Å
Cell c
5.9592
Å
α angle
79.59
°
β angle
79.59
°
γ angle
25.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HgIr
Hg
3.00 · 50.0%
Ir
3.00 · 50.0%

Energy & Stability

Energy above hull
0.5194
eV/atom
Formation energy
0.5194
eV/atom
Corrected total energy
-24.5495
eV
Raw total energy
-24.5495
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.4689
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_1532_spg8

Decomposition

Ir Hg

Computed at

2023-03-21 07:43:04.260454

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: agm005462865).

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 agm005462865
data_agm005462865
_cell_length_a     6.51456
_cell_length_b     6.51456
_cell_length_c     5.95917
_cell_angle_alpha  79.59136
_cell_angle_beta   79.59136
_cell_angle_gamma  25.72493
_cell_volume       107.87174
_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 0.03451 0.03451 0.92337 1.00000
  Hg2 Hg 0.34491 0.34491 0.79477 1.00000
  Hg3 Hg 0.36215 0.36215 0.30085 1.00000
  Ir1 Ir 0.68615 0.68615 0.60150 1.00000
  Ir2 Ir 0.05049 0.05049 0.41869 1.00000
  Ir3 Ir 0.68845 0.68845 0.12748 1.00000
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