Navigation

HEAS Data Platform · Materials Science Database

Re2HgIr

Alexandria ALEX

Alex-ID: agm002880038 · Space group: I-42d (#122)

Alexandria Database API

Basic Information

Formula
Re2HgIr
Alex-ID
agm002880038
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
147.29
ų
Cell a
7.4979
Å
Cell b
7.4979
Å
Cell c
5.9139
Å
α angle
50.66
°
β angle
50.66
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Re2HgIr
Re
4.00 · 50.0%
Ir
2.00 · 25.0%
Hg
2.00 · 25.0%

Energy & Stability

Energy above hull
1.2836
eV/atom
Formation energy
1.1073
eV/atom
Corrected total energy
-59.3782
eV
Raw total energy
-59.3782
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.7136
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC2_185_spg122

Decomposition

Re3Ir Hg ReIr

Computed at

2023-03-26 16:11:27.470041

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: agm002880038).

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 agm002880038
data_agm002880038
_cell_length_a     7.49792
_cell_length_b     7.49792
_cell_length_c     5.91386
_cell_angle_alpha  50.65950
_cell_angle_beta   50.65950
_cell_angle_gamma  90.00000
_cell_volume       147.29273
_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
  Re1 Re 0.57342 0.12500 0.25000 1.00000
  Re2 Re 0.17658 0.62500 0.25000 1.00000
  Re3 Re 0.37500 0.42658 0.75000 1.00000
  Re4 Re 0.87500 0.82342 0.75000 1.00000
  Ir1 Ir 0.50000 0.50000 0.00000 1.00000
  Ir2 Ir 0.25000 0.75000 0.50000 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
  Hg2 Hg 0.75000 0.25000 0.50000 1.00000
Get direct link