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ReAu8

Alexandria ALEX

Alex-ID: agm005503134 · Space group: I4/mmm (#139)

Basic Information

Formula
ReAu8
Alex-ID
agm005503134
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
161.19
ų
Cell a
7.6508
Å
Cell b
7.6508
Å
Cell c
7.6508
Å
α angle
91.99
°
β angle
91.99
°
γ angle
158.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ReAu8
Re
1.00 · 11.1%
Au
8.00 · 88.9%

Energy & Stability

Energy above hull
0.2478
eV/atom
Formation energy
0.2478
eV/atom
Corrected total energy
-36.4372
eV
Raw total energy
-36.4372
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0259
eV
DOS at Fermi level
3.6718
Total magnetisation
1.3091
μB

Additional Information

Prototype ID

AB8_30_spg139

Decomposition

Au Re

Computed at

2023-03-20 08:51:05.426297

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: agm005503134).

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 agm005503134
data_agm005503134
_cell_length_a     7.65077
_cell_length_b     7.65077
_cell_length_c     7.65077
_cell_angle_alpha  91.99215
_cell_angle_beta   91.99215
_cell_angle_gamma  158.50898
_cell_volume       161.18906
_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
  Au1 Au 0.33434 0.00000 0.33434 1.00000
  Au2 Au 0.66566 0.00000 0.66566 1.00000
  Au3 Au 0.00000 0.66566 0.66566 1.00000
  Au4 Au 0.33730 0.66270 0.00000 1.00000
  Au5 Au 0.66270 0.66270 0.32539 1.00000
  Au6 Au 0.00000 0.33434 0.33434 1.00000
  Au7 Au 0.33730 0.33730 0.67461 1.00000
  Au8 Au 0.66270 0.33730 0.00000 1.00000
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