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Y(Ho5Er)2

Alexandria ALEX

Alex-ID: agm003385939 · Space group: Fmmm (#69)

Basic Information

Formula
Y(Ho5Er)2
Alex-ID
agm003385939
Elements
3
Sites
13
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
426.63
ų
Cell a
6.5146
Å
Cell b
8.3675
Å
Cell c
9.0998
Å
α angle
81.99
°
β angle
69.03
°
γ angle
67.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y(Ho5Er)2
Y
1.00 · 7.7%
Ho
10.00 · 76.9%
Er
2.00 · 15.4%

Energy & Stability

Energy above hull
0.2890
eV/atom
Formation energy
0.2860
eV/atom
Corrected total energy
-57.6558
eV
Raw total energy
-57.6558
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
28.6736
Total magnetisation
-0.0050
μB

Additional Information

Prototype ID

AB2C10_0_spg69

Decomposition

YHo8 Ho7Er2 Y5Ho

Computed at

2022-02-12 12:27:56.833687

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: agm003385939).

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 agm003385939
data_agm003385939
_cell_length_a     6.51457
_cell_length_b     8.36745
_cell_length_c     9.09979
_cell_angle_alpha  81.99015
_cell_angle_beta   69.02556
_cell_angle_gamma  67.09029
_cell_volume       426.63079
_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 0.00000 0.00000 1.00000
  Ho1 Ho 0.34962 0.63759 0.66318 1.00000
  Ho2 Ho 0.65038 0.36241 0.33682 1.00000
  Ho3 Ho 0.98720 0.36241 0.66318 1.00000
  Ho4 Ho 0.01280 0.63759 0.33682 1.00000
  Ho5 Ho 0.00000 0.00000 0.50000 1.00000
  Ho6 Ho 0.50000 0.00000 0.50000 1.00000
  Ho7 Ho 0.29407 0.20780 0.20405 1.00000
  Ho8 Ho 0.70593 0.79220 0.79595 1.00000
  Ho9 Ho 0.50187 0.79220 0.20405 1.00000
  Ho10 Ho 0.49813 0.20780 0.79595 1.00000
  Er1 Er 0.00000 0.50000 0.00000 1.00000
  Er2 Er 0.50000 0.50000 0.00000 1.00000
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