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ReHg5

Alexandria ALEX

Alex-ID: agm005481179 · Space group: F-43m (#216)

Basic Information

Formula
ReHg5
Alex-ID
agm005481179
Elements
2
Sites
6
Space group
F-43m (#216)
Crystal system
cubic
Volume
144.57
ų
Cell a
5.8911
Å
Cell b
5.8911
Å
Cell c
5.8911
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ReHg5
Re
1.00 · 16.7%
Hg
5.00 · 83.3%

Energy & Stability

Energy above hull
1.0791
eV/atom
Formation energy
1.0791
eV/atom
Corrected total energy
-7.7781
eV
Raw total energy
-7.7781
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.3558
Total magnetisation
3.9170
μB

Additional Information

Prototype ID

AB5_3_spg216

Decomposition

Hg Re

Computed at

2023-03-21 18:27:00.777768

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: agm005481179).

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 agm005481179
data_agm005481179
_cell_length_a     5.89106
_cell_length_b     5.89106
_cell_length_c     5.89106
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       144.56578
_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 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.62540 0.62540 0.12380 1.00000
  Hg2 Hg 0.25000 0.25000 0.25000 1.00000
  Hg3 Hg 0.62540 0.62540 0.62540 1.00000
  Hg4 Hg 0.12380 0.62540 0.62540 1.00000
  Hg5 Hg 0.62540 0.12380 0.62540 1.00000
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