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ReHg2Ir

Alexandria ALEX

Alex-ID: agm004271663 · Space group: Amm2 (#38)

Basic Information

Formula
ReHg2Ir
Alex-ID
agm004271663
Elements
3
Sites
4
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
73.62
ų
Cell a
2.8716
Å
Cell b
2.9315
Å
Cell c
9.7829
Å
α angle
63.38
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ReHg2Ir
Hg
2.00 · 50.0%
Ir
1.00 · 25.0%
Re
1.00 · 25.0%

Energy & Stability

Energy above hull
0.4551
eV/atom
Formation energy
0.3170
eV/atom
Corrected total energy
-20.7630
eV
Raw total energy
-20.7630
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1878
eV
DOS at Fermi level
2.5187
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_8547_spg6

Decomposition

Hg ReIr

Computed at

2023-02-25 20:17:08.467271

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: agm004271663).

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 agm004271663
data_agm004271663
_cell_length_a     2.87158
_cell_length_b     2.93146
_cell_length_c     9.78286
_cell_angle_alpha  63.38390
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       73.62443
_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 0.85982 0.96887 1.00000
  Hg2 Hg 0.50000 0.39528 0.27943 1.00000
  Ir1 Ir 0.00000 0.51063 0.53348 1.00000
  Re1 Re 0.50000 0.73426 0.71822 1.00000
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