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Y(ErRh)3

Alexandria ALEX

Alex-ID: agm003544441 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Y(ErRh)3
Alex-ID
agm003544441
Elements
3
Sites
14
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
315.52
ų
Cell a
6.8856
Å
Cell b
6.8856
Å
Cell c
6.6564
Å
α angle
90.04
°
β angle
90.04
°
γ angle
91.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y(ErRh)3
Y
2.00 · 14.3%
Er
6.00 · 42.9%
Rh
6.00 · 42.9%

Energy & Stability

Energy above hull
0.0847
eV/atom
Formation energy
-0.7527
eV/atom
Corrected total energy
-94.9503
eV
Raw total energy
-94.9503
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0044
eV
DOS at Fermi level
6.0897
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_294_spg65

Decomposition

Er5Rh3 Y5Rh3 YEr5Rh6

Computed at

2022-04-04 13:31:42.634350

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: agm003544441).

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 agm003544441
data_agm003544441
_cell_length_a     6.88565
_cell_length_b     6.88565
_cell_length_c     6.65638
_cell_angle_alpha  90.03573
_cell_angle_beta   90.03573
_cell_angle_gamma  91.25181
_cell_volume       315.51782
_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 0.74202 0.74202 0.99951 1.00000
  Y2 Y 0.25798 0.25798 0.00049 1.00000
  Er1 Er 0.75468 0.75468 0.49952 1.00000
  Er2 Er 0.24525 0.75475 0.50000 1.00000
  Er3 Er 0.75475 0.24525 0.50000 1.00000
  Er4 Er 0.23473 0.76527 0.00000 1.00000
  Er5 Er 0.76527 0.23473 0.00000 1.00000
  Er6 Er 0.24532 0.24532 0.50048 1.00000
  Rh1 Rh 0.99998 0.99998 0.25303 1.00000
  Rh2 Rh 0.00002 0.50007 0.74796 1.00000
  Rh3 Rh 0.50007 0.00002 0.74796 1.00000
  Rh4 Rh 0.99998 0.49993 0.25204 1.00000
  Rh5 Rh 0.49993 0.99998 0.25204 1.00000
  Rh6 Rh 0.00002 0.00002 0.74697 1.00000
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