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YErRh

Alexandria ALEX

Alex-ID: agm013669867 · Space group: C2/m (#12)

Basic Information

Formula
YErRh
Alex-ID
agm013669867
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
150.40
ų
Cell a
6.1760
Å
Cell b
6.1760
Å
Cell c
8.0145
Å
α angle
58.58
°
β angle
121.42
°
γ angle
143.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YErRh
Y
2.00 · 33.3%
Er
2.00 · 33.3%
Rh
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0380
eV/atom
Formation energy
-0.6551
eV/atom
Corrected total energy
-40.6856
eV
Raw total energy
-40.6856
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0236
eV
DOS at Fermi level
6.2390
Total magnetisation
0.0080
μB

Additional Information

Prototype ID

ABC_443_spg12

Decomposition

Er5Rh3 Y5Rh2

Computed at

2025-04-15 23:23:13

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: agm013669867).

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 agm013669867
data_agm013669867
_cell_length_a     6.17603
_cell_length_b     6.17603
_cell_length_c     8.01453
_cell_angle_alpha  58.57630
_cell_angle_beta   121.42370
_cell_angle_gamma  143.96620
_cell_volume       150.39693
_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 0.91865 0.08135 0.12467 1.00000
  Y2 Y 0.08135 0.91865 0.87533 1.00000
  Er1 Er 0.32791 0.67209 0.41928 1.00000
  Er2 Er 0.67209 0.32791 0.58072 1.00000
  Rh1 Rh 0.36468 0.63532 0.80813 1.00000
  Rh2 Rh 0.63532 0.36468 0.19187 1.00000
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