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Hg3Ir2

Alexandria ALEX

Alex-ID: agm005407646 · Space group: R-3m (#166)

Basic Information

Formula
Hg3Ir2
Alex-ID
agm005407646
Elements
2
Sites
5
Space group
R-3m (#166)
Crystal system
trigonal
Volume
92.93
ų
Cell a
12.1209
Å
Cell b
12.1209
Å
Cell c
12.1209
Å
α angle
14.17
°
β angle
14.17
°
γ angle
14.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hg3Ir2
Hg
3.00 · 60.0%
Ir
2.00 · 40.0%

Energy & Stability

Energy above hull
0.5775
eV/atom
Formation energy
0.5775
eV/atom
Corrected total energy
-15.9175
eV
Raw total energy
-15.9175
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0059
eV
DOS at Fermi level
5.3418
Total magnetisation
0.5904
μB

Additional Information

Prototype ID

A2B3_656_spg166

Decomposition

Ir Hg

Computed at

2023-03-17 16:03:41.745915

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: agm005407646).

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 agm005407646
data_agm005407646
_cell_length_a     12.12089
_cell_length_b     12.12089
_cell_length_c     12.12089
_cell_angle_alpha  14.17328
_cell_angle_beta   14.17328
_cell_angle_gamma  14.17328
_cell_volume       92.93139
_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 0.00000 0.00000 0.00000 1.00000
  Hg2 Hg 0.79453 0.79453 0.79453 1.00000
  Hg3 Hg 0.20547 0.20547 0.20547 1.00000
  Ir1 Ir 0.60356 0.60356 0.60356 1.00000
  Ir2 Ir 0.39644 0.39644 0.39644 1.00000
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