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YHo3Er2

Alexandria ALEX

Alex-ID: agm024087293 · Space group: Cmcm (#63)

Basic Information

Formula
YHo3Er2
Alex-ID
agm024087293
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
370.95
ų
Cell a
9.3533
Å
Cell b
9.3533
Å
Cell c
11.4071
Å
α angle
90.00
°
β angle
90.00
°
γ angle
158.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YHo3Er2
Y
2.00 · 16.7%
Ho
6.00 · 50.0%
Er
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0056
eV/atom
Formation energy
0.0012
eV/atom
Corrected total energy
-58.6345
eV
Raw total energy
-58.6345
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0030
eV
DOS at Fermi level
13.6193
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_230_spg63

Decomposition

Ho7Er2 Y5Er HoEr5

Computed at

2025-01-25 10:02:16

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: agm024087293).

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 agm024087293
data_agm024087293
_cell_length_a     9.35333
_cell_length_b     9.35333
_cell_length_c     11.40706
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  158.17886
_cell_volume       370.94667
_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 0.05513 0.94487 0.25000 1.00000
  Y2 Y 0.94487 0.05513 0.75000 1.00000
  Ho1 Ho 0.83317 0.16683 0.00003 1.00000
  Ho2 Ho 0.16683 0.83317 0.99997 1.00000
  Ho3 Ho 0.16683 0.83317 0.50003 1.00000
  Ho4 Ho 0.83317 0.16683 0.49997 1.00000
  Ho5 Ho 0.38795 0.61205 0.25000 1.00000
  Ho6 Ho 0.61205 0.38795 0.75000 1.00000
  Er1 Er 0.72225 0.27775 0.25000 1.00000
  Er2 Er 0.27775 0.72225 0.75000 1.00000
  Er3 Er 0.50000 0.50000 0.00000 1.00000
  Er4 Er 0.50000 0.50000 0.50000 1.00000
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