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Y5Rh3

Alexandria ALEX

Alex-ID: agm003241237 · Space group: P4/ncc (#130)

Alexandria Database API

Basic Information

Formula
Y5Rh3
Alex-ID
agm003241237
Elements
2
Sites
32
Space group
P4/ncc (#130)
Crystal system
tetragonal
Volume
765.23
ų
Cell a
10.9536
Å
Cell b
10.9536
Å
Cell c
6.3780
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y5Rh3
Rh
12.00 · 37.5%
Y
20.00 · 62.5%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.7233
eV/atom
Corrected total energy
-240.6248
eV
Raw total energy
-240.6248
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
21.8998
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5_71_spg130

Decomposition

Y5Rh3

Computed at

2021-12-16 22:08:36.097103

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: agm003241237).

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 agm003241237
data_agm003241237
_cell_length_a     10.95355
_cell_length_b     10.95355
_cell_length_c     6.37799
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       765.23322
_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
  Rh1 Rh 0.25000 0.25000 0.37259 1.00000
  Rh2 Rh 0.75000 0.75000 0.12741 1.00000
  Rh3 Rh 0.75000 0.75000 0.62741 1.00000
  Rh4 Rh 0.25000 0.25000 0.87259 1.00000
  Rh5 Rh 0.40423 0.59577 0.25000 1.00000
  Rh6 Rh 0.09577 0.90423 0.25000 1.00000
  Rh7 Rh 0.90423 0.40423 0.25000 1.00000
  Rh8 Rh 0.59577 0.09577 0.25000 1.00000
  Rh9 Rh 0.59577 0.40423 0.75000 1.00000
  Rh10 Rh 0.90423 0.09577 0.75000 1.00000
  Rh11 Rh 0.09577 0.59577 0.75000 1.00000
  Rh12 Rh 0.40423 0.90423 0.75000 1.00000
  Y1 Y 0.75000 0.25000 0.00000 1.00000
  Y2 Y 0.25000 0.75000 0.00000 1.00000
  Y3 Y 0.25000 0.75000 0.50000 1.00000
  Y4 Y 0.75000 0.25000 0.50000 1.00000
  Y5 Y 0.04125 0.16107 0.11950 1.00000
  Y6 Y 0.45875 0.33893 0.11950 1.00000
  Y7 Y 0.33893 0.04125 0.11950 1.00000
  Y8 Y 0.16107 0.45875 0.11950 1.00000
  Y9 Y 0.95875 0.66107 0.38050 1.00000
  Y10 Y 0.54125 0.83893 0.38050 1.00000
  Y11 Y 0.66107 0.54125 0.38050 1.00000
  Y12 Y 0.83893 0.95875 0.38050 1.00000
  Y13 Y 0.95875 0.83893 0.88050 1.00000
  Y14 Y 0.54125 0.66107 0.88050 1.00000
  Y15 Y 0.66107 0.95875 0.88050 1.00000
  Y16 Y 0.83893 0.54125 0.88050 1.00000
  Y17 Y 0.04125 0.33893 0.61950 1.00000
  Y18 Y 0.45875 0.16107 0.61950 1.00000
  Y19 Y 0.33893 0.45875 0.61950 1.00000
  Y20 Y 0.16107 0.04125 0.61950 1.00000
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