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Y5HoEr2

Alexandria ALEX

Alex-ID: agm045877475 · Space group: Cm (#8)

Basic Information

Formula
Y5HoEr2
Alex-ID
agm045877475
Elements
3
Sites
8
Space group
Cm (#8)
Crystal system
monoclinic
Volume
256.53
ų
Cell a
6.6981
Å
Cell b
6.6981
Å
Cell c
8.4372
Å
α angle
55.85
°
β angle
124.15
°
γ angle
114.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y5HoEr2
Y
5.00 · 62.5%
Ho
1.00 · 12.5%
Er
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0064
eV/atom
Formation energy
0.0004
eV/atom
Corrected total energy
-46.0163
eV
Raw total energy
-46.0163
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.5316
Total magnetisation
0.0019
μB

Additional Information

Prototype ID

AB2C5_898_spg1

Decomposition

Ho7Er2 Y5Er HoEr5

Computed at

2025-03-09 23:08:52

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: agm045877475).

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 agm045877475
data_agm045877475
_cell_length_a     6.69814
_cell_length_b     6.69814
_cell_length_c     8.43724
_cell_angle_alpha  55.85031
_cell_angle_beta   124.14969
_cell_angle_gamma  114.45936
_cell_volume       256.53352
_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 0.26250 0.23636 0.30407 1.00000
  Y2 Y 0.76364 0.73750 0.30407 1.00000
  Y3 Y 0.18076 0.31885 0.63988 1.00000
  Y4 Y 0.68115 0.81924 0.63988 1.00000
  Y5 Y 0.76409 0.23591 0.80675 1.00000
  Ho1 Ho 0.18134 0.81866 0.13806 1.00000
  Er1 Er 0.26437 0.73563 0.80603 1.00000
  Er2 Er 0.67894 0.32106 0.13834 1.00000
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