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Ag3Rh2

Alexandria ALEX

Alex-ID: agm005408347 · Space group: I4/mmm (#139)

Basic Information

Formula
Ag3Rh2
Alex-ID
agm005408347
Elements
2
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
81.53
ų
Cell a
10.8398
Å
Cell b
10.8398
Å
Cell c
10.8398
Å
α angle
165.34
°
β angle
165.34
°
γ angle
20.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ag3Rh2
Ag
3.00 · 60.0%
Rh
2.00 · 40.0%

Energy & Stability

Energy above hull
0.2744
eV/atom
Formation energy
0.2744
eV/atom
Corrected total energy
-21.8844
eV
Raw total energy
-21.8844
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0023
eV
DOS at Fermi level
5.3536
Total magnetisation
1.3319
μB

Additional Information

Prototype ID

A2B3_80_spg139

Decomposition

Rh Ag

Computed at

2023-03-17 20:05:37.810131

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: agm005408347).

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 agm005408347
data_agm005408347
_cell_length_a     10.83981
_cell_length_b     10.83981
_cell_length_c     10.83981
_cell_angle_alpha  165.34325
_cell_angle_beta   165.34325
_cell_angle_gamma  20.78508
_cell_volume       81.53460
_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
  Ag1 Ag 0.80228 0.80228 0.00000 1.00000
  Ag2 Ag 0.19772 0.19772 0.00000 1.00000
  Ag3 Ag 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.59904 0.59904 0.00000 1.00000
  Rh2 Rh 0.40096 0.40096 0.00000 1.00000
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