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Y3Ag2Rh

Alexandria ALEX

Alex-ID: agm020948416 · Space group: Cmmm (#65)

Basic Information

Formula
Y3Ag2Rh
Alex-ID
agm020948416
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
274.64
ų
Cell a
7.9349
Å
Cell b
7.9349
Å
Cell c
7.2564
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y3Ag2Rh
Y
6.00 · 50.0%
Ag
4.00 · 33.3%
Rh
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0156
eV/atom
Formation energy
-0.4986
eV/atom
Corrected total energy
-70.8696
eV
Raw total energy
-70.8696
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0396
eV
DOS at Fermi level
9.1321
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C3_229_spg2

Decomposition

Y3Ag2Rh

Computed at

2025-02-22 09:53:33

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: agm020948416).

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 agm020948416
data_agm020948416
_cell_length_a     7.93495
_cell_length_b     7.93495
_cell_length_c     7.25638
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.05083
_cell_volume       274.63717
_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
  Y1 Y 0.32863 0.67137 0.76580 1.00000
  Y2 Y 0.00000 0.00000 0.23922 1.00000
  Y3 Y 0.67137 0.32863 0.23420 1.00000
  Y4 Y 0.32863 0.67137 0.23420 1.00000
  Y5 Y 0.67137 0.32863 0.76580 1.00000
  Y6 Y 0.00000 0.00000 0.76078 1.00000
  Ag1 Ag 0.50000 0.50000 0.00000 1.00000
  Ag2 Ag 0.50000 0.50000 0.50000 1.00000
  Ag3 Ag 0.83359 0.16641 0.50000 1.00000
  Ag4 Ag 0.16641 0.83359 0.50000 1.00000
  Rh1 Rh 0.83532 0.16468 0.00000 1.00000
  Rh2 Rh 0.16468 0.83532 0.00000 1.00000
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