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ReHg2

Alexandria ALEX

Alex-ID: agm005482583 · Space group: C2/m (#12)

Basic Information

Formula
ReHg2
Alex-ID
agm005482583
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
124.55
ų
Cell a
6.2642
Å
Cell b
6.2642
Å
Cell c
8.2820
Å
α angle
60.81
°
β angle
60.81
°
γ angle
26.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ReHg2
Re
2.00 · 33.3%
Hg
4.00 · 66.7%

Energy & Stability

Energy above hull
0.6754
eV/atom
Formation energy
0.6754
eV/atom
Corrected total energy
-22.2876
eV
Raw total energy
-22.2876
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0105
eV
DOS at Fermi level
2.6990
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_2637_spg12

Decomposition

Hg Re

Computed at

2023-03-21 18:38:41.732142

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: agm005482583).

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 agm005482583
data_agm005482583
_cell_length_a     6.26416
_cell_length_b     6.26416
_cell_length_c     8.28198
_cell_angle_alpha  60.81292
_cell_angle_beta   60.81292
_cell_angle_gamma  26.28148
_cell_volume       124.55331
_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 0.69361 0.69361 0.44012 1.00000
  Re2 Re 0.30639 0.30639 0.55988 1.00000
  Hg1 Hg 0.96917 0.96917 0.71353 1.00000
  Hg2 Hg 0.65867 0.65867 0.90514 1.00000
  Hg3 Hg 0.34133 0.34133 0.09486 1.00000
  Hg4 Hg 0.03083 0.03083 0.28647 1.00000
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