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Y(Er3Rh)2

Alexandria ALEX

Alex-ID: agm005642992 · Space group: C2/m (#12)

Basic Information

Formula
Y(Er3Rh)2
Alex-ID
agm005642992
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
241.71
ų
Cell a
3.7118
Å
Cell b
8.1304
Å
Cell c
8.4861
Å
α angle
80.88
°
β angle
77.37
°
γ angle
76.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y(Er3Rh)2
Y
1.00 · 11.1%
Er
6.00 · 66.7%
Rh
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0781
eV/atom
Formation energy
-0.4153
eV/atom
Corrected total energy
-52.2806
eV
Raw total energy
-52.2806
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.7819
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C6_1813_spg12

Decomposition

YEr2Rh Y15Er Er3Rh

Computed at

2023-07-10 16:01:26.932710

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: agm005642992).

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 agm005642992
data_agm005642992
_cell_length_a     3.71183
_cell_length_b     8.13043
_cell_length_c     8.48608
_cell_angle_alpha  80.87620
_cell_angle_beta   77.36724
_cell_angle_gamma  76.80490
_cell_volume       241.70569
_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 0.00000 0.50000 0.50000 1.00000
  Er1 Er 0.01923 0.15038 0.81116 1.00000
  Er2 Er 0.27314 0.33770 0.11601 1.00000
  Er3 Er 0.72686 0.66230 0.88399 1.00000
  Er4 Er 0.30489 0.83574 0.55449 1.00000
  Er5 Er 0.69511 0.16426 0.44551 1.00000
  Er6 Er 0.98077 0.84962 0.18884 1.00000
  Rh1 Rh 0.40117 0.42445 0.77321 1.00000
  Rh2 Rh 0.59883 0.57555 0.22679 1.00000
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