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ReHg3

Alexandria ALEX

Alex-ID: agm005497758 · Space group: Cmcm (#63)

Basic Information

Formula
ReHg3
Alex-ID
agm005497758
Elements
2
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
186.13
ų
Cell a
8.1642
Å
Cell b
8.1642
Å
Cell c
2.9675
Å
α angle
90.00
°
β angle
90.00
°
γ angle
109.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ReHg3
Re
2.00 · 25.0%
Hg
6.00 · 75.0%

Energy & Stability

Energy above hull
0.5566
eV/atom
Formation energy
0.5566
eV/atom
Corrected total energy
-22.6092
eV
Raw total energy
-22.6092
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
4.0303
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_1856_spg63

Decomposition

Hg Re

Computed at

2023-03-19 04:14:29.925373

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: agm005497758).

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 agm005497758
data_agm005497758
_cell_length_a     8.16422
_cell_length_b     8.16422
_cell_length_c     2.96748
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  109.77297
_cell_volume       186.13408
_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 0.57139 0.42861 0.25000 1.00000
  Re2 Re 0.42861 0.57139 0.75000 1.00000
  Hg1 Hg 0.35990 0.12104 0.75000 1.00000
  Hg2 Hg 0.77685 0.22315 0.75000 1.00000
  Hg3 Hg 0.12104 0.35990 0.25000 1.00000
  Hg4 Hg 0.87896 0.64010 0.75000 1.00000
  Hg5 Hg 0.22315 0.77685 0.25000 1.00000
  Hg6 Hg 0.64010 0.87896 0.25000 1.00000
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