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Re2Hg

Alexandria ALEX

Alex-ID: agm005511468 · Space group: Pnma (#62)

Basic Information

Formula
Re2Hg
Alex-ID
agm005511468
Elements
2
Sites
12
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
208.24
ų
Cell a
5.5996
Å
Cell b
4.1182
Å
Cell c
9.0304
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Re2Hg
Re
8.00 · 66.7%
Hg
4.00 · 33.3%

Energy & Stability

Energy above hull
0.7216
eV/atom
Formation energy
0.7216
eV/atom
Corrected total energy
-92.3693
eV
Raw total energy
-92.3693
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0042
eV
DOS at Fermi level
6.8922
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_50_spg62

Decomposition

Hg Re

Computed at

2023-05-16 17:17:06

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: agm005511468).

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 agm005511468
data_agm005511468
_cell_length_a     5.59955
_cell_length_b     4.11821
_cell_length_c     9.03039
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       208.24205
_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 0.08231 0.25000 0.29377 1.00000
  Re2 Re 0.10529 0.25000 0.58007 1.00000
  Re3 Re 0.39471 0.75000 0.08007 1.00000
  Re4 Re 0.41769 0.75000 0.79377 1.00000
  Re5 Re 0.58231 0.25000 0.20623 1.00000
  Re6 Re 0.60529 0.25000 0.91993 1.00000
  Re7 Re 0.89471 0.75000 0.41993 1.00000
  Re8 Re 0.91769 0.75000 0.70623 1.00000
  Hg1 Hg 0.10218 0.25000 0.90421 1.00000
  Hg2 Hg 0.39782 0.75000 0.40421 1.00000
  Hg3 Hg 0.60218 0.25000 0.59579 1.00000
  Hg4 Hg 0.89782 0.75000 0.09579 1.00000
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