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ReAg3

Alexandria ALEX

Alex-ID: agm005494037 · Space group: I4/mmm (#139)

Basic Information

Formula
ReAg3
Alex-ID
agm005494037
Elements
2
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
141.44
ų
Cell a
6.6960
Å
Cell b
6.6960
Å
Cell c
6.6960
Å
α angle
136.30
°
β angle
136.30
°
γ angle
63.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ReAg3
Re
2.00 · 25.0%
Ag
6.00 · 75.0%

Energy & Stability

Energy above hull
0.6572
eV/atom
Formation energy
0.6572
eV/atom
Corrected total energy
-36.7462
eV
Raw total energy
-36.7462
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0051
eV
DOS at Fermi level
3.7793
Total magnetisation
0.9528
μB

Additional Information

Prototype ID

AB3_48_spg74

Decomposition

Ag Re

Computed at

2023-03-18 08:23:20.697278

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: agm005494037).

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 agm005494037
data_agm005494037
_cell_length_a     6.69601
_cell_length_b     6.69601
_cell_length_c     6.69601
_cell_angle_alpha  136.30044
_cell_angle_beta   136.30044
_cell_angle_gamma  63.51618
_cell_volume       141.43657
_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 0.39771 0.39771 0.00000 1.00000
  Re2 Re 0.60229 0.60229 0.00000 1.00000
  Ag1 Ag 0.50000 0.00000 0.50000 1.00000
  Ag2 Ag 0.13142 0.13142 0.00000 1.00000
  Ag3 Ag 0.86858 0.86858 0.00000 1.00000
  Ag4 Ag 0.75000 0.25000 0.50000 1.00000
  Ag5 Ag 0.25000 0.75000 0.50000 1.00000
  Ag6 Ag 0.00000 0.50000 0.50000 1.00000
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