Y3Rh2
Alexandria ALEXAlex-ID: agm005227725 · Space group: I4/mcm (#140)
Basic Information
Formula
Y3Rh2
Alex-ID
agm005227725
Elements
2
Sites
70
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
1,615.47
ų
Cell a
14.9749
Å
Cell b
14.9749
Å
Cell c
14.9749
Å
α angle
135.70
°
β angle
135.70
°
γ angle
64.45
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Y3Rh2
Y
42.00 · 60.0%
Rh
28.00 · 40.0%
Energy & Stability
Energy above hull
0.0034
eV/atom
Formation energy
-0.7430
eV/atom
Corrected total energy
-529.2970
eV
Raw total energy
-529.2970
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
42.9492
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
A2B3_240_spg140
Decomposition
Y5Rh3 YRh
Computed at
2023-04-20 03:12:57.755712
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: agm005227725).
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
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Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005227725
data_agm005227725
_cell_length_a 14.97489
_cell_length_b 14.97489
_cell_length_c 14.97489
_cell_angle_alpha 135.69822
_cell_angle_beta 135.69822
_cell_angle_gamma 64.44724
_cell_volume 1615.46825
_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 0.25000 0.75000 0.50000 1.00000
Y2 Y 0.75000 0.25000 0.50000 1.00000
Y3 Y 0.38737 0.88737 0.50000 1.00000
Y4 Y 0.88737 0.38737 0.50000 1.00000
Y5 Y 0.61263 0.11263 0.50000 1.00000
Y6 Y 0.11263 0.61263 0.50000 1.00000
Y7 Y 0.84984 0.34984 0.19968 1.00000
Y8 Y 0.15016 0.65016 0.80032 1.00000
Y9 Y 0.34984 0.15016 0.50000 1.00000
Y10 Y 0.65016 0.84984 0.50000 1.00000
Y11 Y 0.38611 0.51711 0.29011 1.00000
Y12 Y 0.22700 0.09600 0.70989 1.00000
Y13 Y 0.88611 0.59600 0.86900 1.00000
Y14 Y 0.72700 0.01711 0.13100 1.00000
Y15 Y 0.09600 0.38611 0.86900 1.00000
Y16 Y 0.51711 0.22700 0.13100 1.00000
Y17 Y 0.01711 0.88611 0.29011 1.00000
Y18 Y 0.59600 0.72700 0.70989 1.00000
Y19 Y 0.61389 0.48289 0.70989 1.00000
Y20 Y 0.77300 0.90400 0.29011 1.00000
Y21 Y 0.11389 0.40400 0.13100 1.00000
Y22 Y 0.27300 0.98289 0.86900 1.00000
Y23 Y 0.90400 0.61389 0.13100 1.00000
Y24 Y 0.48289 0.77300 0.86900 1.00000
Y25 Y 0.98289 0.11389 0.70989 1.00000
Y26 Y 0.40400 0.27300 0.29011 1.00000
Y27 Y 0.63232 0.50401 0.27907 1.00000
Y28 Y 0.22494 0.35325 0.72093 1.00000
Y29 Y 0.13232 0.85325 0.12831 1.00000
Y30 Y 0.72494 0.00401 0.87169 1.00000
Y31 Y 0.35325 0.63232 0.12831 1.00000
Y32 Y 0.50401 0.22494 0.87169 1.00000
Y33 Y 0.00401 0.13232 0.27907 1.00000
Y34 Y 0.85325 0.72494 0.72093 1.00000
Y35 Y 0.36768 0.49599 0.72093 1.00000
Y36 Y 0.77506 0.64675 0.27907 1.00000
Y37 Y 0.86768 0.14675 0.87169 1.00000
Y38 Y 0.27506 0.99599 0.12831 1.00000
Y39 Y 0.64675 0.36768 0.87169 1.00000
Y40 Y 0.49599 0.77506 0.12831 1.00000
Y41 Y 0.99599 0.86768 0.72093 1.00000
Y42 Y 0.14675 0.27506 0.27907 1.00000
Rh1 Rh 0.25000 0.25000 0.00000 1.00000
Rh2 Rh 0.75000 0.75000 0.00000 1.00000
Rh3 Rh 0.50000 0.50000 0.00000 1.00000
Rh4 Rh 0.00000 0.00000 0.00000 1.00000
Rh5 Rh 0.36680 0.36680 0.00000 1.00000
Rh6 Rh 0.86680 0.86680 0.00000 1.00000
Rh7 Rh 0.63320 0.63320 0.00000 1.00000
Rh8 Rh 0.13320 0.13320 0.00000 1.00000
Rh9 Rh 0.59721 0.09721 0.69441 1.00000
Rh10 Rh 0.40279 0.90279 0.30559 1.00000
Rh11 Rh 0.09721 0.40279 0.50000 1.00000
Rh12 Rh 0.90279 0.59721 0.50000 1.00000
Rh13 Rh 0.46496 0.96496 0.80720 1.00000
Rh14 Rh 0.15775 0.65775 0.19280 1.00000
Rh15 Rh 0.96496 0.15775 0.50000 1.00000
Rh16 Rh 0.65775 0.46496 0.50000 1.00000
Rh17 Rh 0.53504 0.03504 0.19280 1.00000
Rh18 Rh 0.84225 0.34225 0.80720 1.00000
Rh19 Rh 0.03504 0.84225 0.50000 1.00000
Rh20 Rh 0.34225 0.53504 0.50000 1.00000
Rh21 Rh 0.71436 0.21436 0.14179 1.00000
Rh22 Rh 0.07257 0.57257 0.85821 1.00000
Rh23 Rh 0.21436 0.07257 0.50000 1.00000
Rh24 Rh 0.57257 0.71436 0.50000 1.00000
Rh25 Rh 0.28564 0.78564 0.85821 1.00000
Rh26 Rh 0.92743 0.42743 0.14179 1.00000
Rh27 Rh 0.78564 0.92743 0.50000 1.00000
Rh28 Rh 0.42743 0.28564 0.50000 1.00000
