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Y3Rh2

Alexandria ALEX

Alex-ID: agm005508185 · Space group: Fdd2 (#43)

Basic Information

Formula
Y3Rh2
Alex-ID
agm005508185
Elements
2
Sites
10
Space group
Fdd2 (#43)
Crystal system
orthorhombic
Volume
230.35
ų
Cell a
8.6957
Å
Cell b
7.6720
Å
Cell c
6.0834
Å
α angle
77.47
°
β angle
59.46
°
γ angle
43.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y3Rh2
Y
6.00 · 60.0%
Rh
4.00 · 40.0%

Energy & Stability

Energy above hull
0.2756
eV/atom
Formation energy
-0.4708
eV/atom
Corrected total energy
-72.8925
eV
Raw total energy
-72.8925
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0307
eV
DOS at Fermi level
5.8189
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_584_spg43

Decomposition

Y5Rh3 YRh

Computed at

2023-03-20 13:35:31.332567

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: agm005508185).

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 agm005508185
data_agm005508185
_cell_length_a     8.69574
_cell_length_b     7.67198
_cell_length_c     6.08338
_cell_angle_alpha  77.46996
_cell_angle_beta   59.45783
_cell_angle_gamma  43.07222
_cell_volume       230.34791
_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 0.50199 0.72151 0.39845 1.00000
  Y2 Y 0.37805 0.39845 0.72151 1.00000
  Y3 Y 0.52849 0.74801 0.87195 1.00000
  Y4 Y 0.85155 0.87195 0.74801 1.00000
  Y5 Y 0.90134 0.09866 0.09866 1.00000
  Y6 Y 0.15134 0.34866 0.34866 1.00000
  Rh1 Rh 0.86909 0.22724 0.55414 1.00000
  Rh2 Rh 0.34953 0.55414 0.22724 1.00000
  Rh3 Rh 0.02276 0.38091 0.90047 1.00000
  Rh4 Rh 0.69586 0.90047 0.38091 1.00000
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