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Y2HoEr5

Alexandria ALEX

Alex-ID: agm044202027 · Space group: Fmm2 (#42)

Basic Information

Formula
Y2HoEr5
Alex-ID
agm044202027
Elements
3
Sites
8
Space group
Fmm2 (#42)
Crystal system
orthorhombic
Volume
251.40
ų
Cell a
8.3809
Å
Cell b
7.2044
Å
Cell c
6.6531
Å
α angle
74.31
°
β angle
55.85
°
γ angle
49.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2HoEr5
Y
2.00 · 25.0%
Ho
1.00 · 12.5%
Er
5.00 · 62.5%

Energy & Stability

Energy above hull
0.0064
eV/atom
Formation energy
0.0004
eV/atom
Corrected total energy
-40.3161
eV
Raw total energy
-40.3161
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0029
eV
DOS at Fermi level
13.8435
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C5_1203_spg5

Decomposition

Ho7Er2 Y5Er HoEr5

Computed at

2025-02-06 18:30:19

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: agm044202027).

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 agm044202027
data_agm044202027
_cell_length_a     8.38093
_cell_length_b     7.20444
_cell_length_c     6.65311
_cell_angle_alpha  74.30808
_cell_angle_beta   55.85138
_cell_angle_gamma  49.84054
_cell_volume       251.40161
_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 0.76340 0.26388 0.73612 1.00000
  Y2 Y 0.26388 0.76340 0.23660 1.00000
  Ho1 Ho 0.18116 0.18116 0.81884 1.00000
  Er1 Er 0.76398 0.76398 0.73602 1.00000
  Er2 Er 0.68024 0.17977 0.31976 1.00000
  Er3 Er 0.17977 0.68024 0.82023 1.00000
  Er4 Er 0.26398 0.26398 0.23602 1.00000
  Er5 Er 0.68123 0.68123 0.31877 1.00000
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