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ReAu3

Alexandria ALEX

Alex-ID: agm005495632 · Space group: I4/mmm (#139)

Basic Information

Formula
ReAu3
Alex-ID
agm005495632
Elements
2
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
138.47
ų
Cell a
8.3341
Å
Cell b
8.3341
Å
Cell c
8.3341
Å
α angle
150.68
°
β angle
150.68
°
γ angle
41.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ReAu3
Re
2.00 · 25.0%
Au
6.00 · 75.0%

Energy & Stability

Energy above hull
0.6750
eV/atom
Formation energy
0.6750
eV/atom
Corrected total energy
-39.1602
eV
Raw total energy
-39.1602
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0014
eV
DOS at Fermi level
7.8888
Total magnetisation
3.5980
μB

Additional Information

Prototype ID

AB3_6_spg139

Decomposition

Au Re

Computed at

2023-03-19 03:27:26.565904

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: agm005495632).

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 agm005495632
data_agm005495632
_cell_length_a     8.33412
_cell_length_b     8.33412
_cell_length_c     8.33412
_cell_angle_alpha  150.68136
_cell_angle_beta   150.68136
_cell_angle_gamma  41.94215
_cell_volume       138.47162
_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 0.37340 0.37340 0.00000 1.00000
  Re2 Re 0.62660 0.62660 0.00000 1.00000
  Au1 Au 0.50000 0.00000 0.50000 1.00000
  Au2 Au 0.12529 0.12529 0.00000 1.00000
  Au3 Au 0.87471 0.87471 0.00000 1.00000
  Au4 Au 0.75000 0.25000 0.50000 1.00000
  Au5 Au 0.25000 0.75000 0.50000 1.00000
  Au6 Au 0.00000 0.50000 0.50000 1.00000
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