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ReHg4Au

Alexandria ALEX

Alex-ID: agm013337640 · Space group: C2/c (#15)

Basic Information

Formula
ReHg4Au
Alex-ID
agm013337640
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
273.37
ų
Cell a
9.2853
Å
Cell b
9.2853
Å
Cell c
4.4898
Å
α angle
68.55
°
β angle
68.55
°
γ angle
111.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ReHg4Au
Re
2.00 · 16.7%
Hg
8.00 · 66.7%
Au
2.00 · 16.7%

Energy & Stability

Energy above hull
0.4100
eV/atom
Formation energy
0.4100
eV/atom
Corrected total energy
-29.4183
eV
Raw total energy
-29.4183
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0727
eV
DOS at Fermi level
4.6748
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1108_spg12

Decomposition

Re Hg Au

Computed at

2024-06-24 11:49:22.305527

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: agm013337640).

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 agm013337640
data_agm013337640
_cell_length_a     9.28535
_cell_length_b     9.28535
_cell_length_c     4.48979
_cell_angle_alpha  68.54963
_cell_angle_beta   68.54963
_cell_angle_gamma  111.59053
_cell_volume       273.36774
_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 0.96648 0.03352 0.75000 1.00000
  Re2 Re 0.03352 0.96648 0.25000 1.00000
  Hg1 Hg 0.23948 0.38192 0.55041 1.00000
  Hg2 Hg 0.68025 0.05707 0.18621 1.00000
  Hg3 Hg 0.61808 0.76052 0.94959 1.00000
  Hg4 Hg 0.94293 0.31975 0.31379 1.00000
  Hg5 Hg 0.05707 0.68025 0.68621 1.00000
  Hg6 Hg 0.38192 0.23948 0.05041 1.00000
  Hg7 Hg 0.31975 0.94293 0.81379 1.00000
  Hg8 Hg 0.76052 0.61808 0.44959 1.00000
  Au1 Au 0.65023 0.34977 0.25000 1.00000
  Au2 Au 0.34977 0.65023 0.75000 1.00000
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