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Hg5Ir

Alexandria ALEX

Alex-ID: agm005443467 · Space group: Cm (#8)

Basic Information

Formula
Hg5Ir
Alex-ID
agm005443467
Elements
2
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
147.30
ų
Cell a
5.2597
Å
Cell b
5.2597
Å
Cell c
9.8765
Å
α angle
78.09
°
β angle
78.09
°
γ angle
33.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hg5Ir
Hg
5.00 · 83.3%
Ir
1.00 · 16.7%

Energy & Stability

Energy above hull
0.3130
eV/atom
Formation energy
0.3130
eV/atom
Corrected total energy
-8.7878
eV
Raw total energy
-8.7878
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0041
eV
DOS at Fermi level
4.0513
Total magnetisation
0.0820
μB

Additional Information

Prototype ID

AB5_274_spg8

Decomposition

Ir Hg

Computed at

2023-03-21 07:29:16.580465

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: agm005443467).

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 agm005443467
data_agm005443467
_cell_length_a     5.25975
_cell_length_b     5.25975
_cell_length_c     9.87646
_cell_angle_alpha  78.09279
_cell_angle_beta   78.09279
_cell_angle_gamma  33.50918
_cell_volume       147.29961
_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 0.93022 0.93022 0.97332 1.00000
  Hg2 Hg 0.61557 0.61557 0.21361 1.00000
  Hg3 Hg 0.32664 0.32664 0.37867 1.00000
  Hg4 Hg 0.02904 0.02904 0.56574 1.00000
  Hg5 Hg 0.73458 0.73458 0.72956 1.00000
  Ir1 Ir 0.19728 0.19728 0.97243 1.00000
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