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Y2Rh3

Alexandria ALEX

Alex-ID: agm005505364 · Space group: Fdd2 (#43)

Basic Information

Formula
Y2Rh3
Alex-ID
agm005505364
Elements
2
Sites
10
Space group
Fdd2 (#43)
Crystal system
orthorhombic
Volume
198.53
ų
Cell a
9.0229
Å
Cell b
8.1247
Å
Cell c
5.4915
Å
α angle
80.48
°
β angle
62.63
°
γ angle
36.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2Rh3
Y
4.00 · 40.0%
Rh
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1010
eV/atom
Formation energy
-0.6791
eV/atom
Corrected total energy
-76.7519
eV
Raw total energy
-76.7519
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0115
eV
DOS at Fermi level
10.5886
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_55_spg43

Decomposition

YRh2 YRh

Computed at

2023-03-20 13:33:42.048072

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: agm005505364).

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 agm005505364
data_agm005505364
_cell_length_a     9.02289
_cell_length_b     8.12466
_cell_length_c     5.49151
_cell_angle_alpha  80.48279
_cell_angle_beta   62.62996
_cell_angle_gamma  36.88725
_cell_volume       198.52562
_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 0.51163 0.39190 0.83118 1.00000
  Y2 Y 0.26529 0.83118 0.39190 1.00000
  Y3 Y 0.85810 0.73837 0.98471 1.00000
  Y4 Y 0.41882 0.98471 0.73837 1.00000
  Rh1 Rh 0.44565 0.30923 0.41084 1.00000
  Rh2 Rh 0.83429 0.41084 0.30923 1.00000
  Rh3 Rh 0.94077 0.80435 0.41571 1.00000
  Rh4 Rh 0.83916 0.41571 0.80435 1.00000
  Rh5 Rh 0.94315 0.05685 0.05685 1.00000
  Rh6 Rh 0.19315 0.30685 0.30685 1.00000
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