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ReAg2Rh

Alexandria ALEX

Alex-ID: agm002880368 · Space group: I-42d (#122)

Basic Information

Formula
ReAg2Rh
Alex-ID
agm002880368
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
142.12
ų
Cell a
7.4322
Å
Cell b
7.4322
Å
Cell c
5.8514
Å
α angle
50.57
°
β angle
50.57
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ReAg2Rh
Re
2.00 · 25.0%
Rh
2.00 · 25.0%
Ag
4.00 · 50.0%

Energy & Stability

Energy above hull
1.2887
eV/atom
Formation energy
1.2002
eV/atom
Corrected total energy
-41.4024
eV
Raw total energy
-41.4024
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0039
eV
DOS at Fermi level
9.8829
Total magnetisation
2.6167
μB

Additional Information

Prototype ID

ABC2_185_spg122

Decomposition

Ag ReRh

Computed at

2016-01-12 19:52:44

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: agm002880368).

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 agm002880368
data_agm002880368
_cell_length_a     7.43219
_cell_length_b     7.43219
_cell_length_c     5.85137
_cell_angle_alpha  50.57400
_cell_angle_beta   50.57400
_cell_angle_gamma  90.00000
_cell_volume       142.12070
_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
  Re2 Re 0.75000 0.25000 0.50000 1.00000
  Rh1 Rh 0.50000 0.50000 0.00000 1.00000
  Rh2 Rh 0.25000 0.75000 0.50000 1.00000
  Ag1 Ag 0.62558 0.12500 0.25000 1.00000
  Ag2 Ag 0.12442 0.62500 0.25000 1.00000
  Ag3 Ag 0.37500 0.37442 0.75000 1.00000
  Ag4 Ag 0.87500 0.87558 0.75000 1.00000
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