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Y2Ho5Er3

Alexandria ALEX

Alex-ID: agm005595035 · Space group: C2/c (#15)

Basic Information

Formula
Y2Ho5Er3
Alex-ID
agm005595035
Elements
3
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
645.94
ų
Cell a
9.4795
Å
Cell b
9.4842
Å
Cell c
9.3897
Å
α angle
108.39
°
β angle
108.36
°
γ angle
112.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2Ho5Er3
Y
4.00 · 20.0%
Ho
10.00 · 50.0%
Er
6.00 · 30.0%

Energy & Stability

Energy above hull
0.2104
eV/atom
Formation energy
0.2060
eV/atom
Corrected total energy
-94.8952
eV
Raw total energy
-94.8952
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
38.3010
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C5_281_spg15

Decomposition

Ho7Er2 Y5Er HoEr5

Computed at

2023-06-25 17:26:39.520870

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: agm005595035).

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 agm005595035
data_agm005595035
_cell_length_a     9.47950
_cell_length_b     9.48421
_cell_length_c     9.38973
_cell_angle_alpha  108.38573
_cell_angle_beta   108.36486
_cell_angle_gamma  112.06418
_cell_volume       645.94461
_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 0.96937 0.01547 0.74860 1.00000
  Y2 Y 0.03063 0.98453 0.25140 1.00000
  Y3 Y 0.27924 0.73313 0.74860 1.00000
  Y4 Y 0.72076 0.26687 0.25140 1.00000
  Ho1 Ho 0.22332 0.47332 0.94663 1.00000
  Ho2 Ho 0.77668 0.52668 0.05337 1.00000
  Ho3 Ho 0.97526 0.72525 0.45051 1.00000
  Ho4 Ho 0.48101 0.23101 0.46201 1.00000
  Ho5 Ho 0.02474 0.27475 0.54949 1.00000
  Ho6 Ho 0.51899 0.76899 0.53799 1.00000
  Ho7 Ho 0.89329 0.61381 0.75936 1.00000
  Ho8 Ho 0.10671 0.38619 0.24064 1.00000
  Ho9 Ho 0.36607 0.14555 0.75936 1.00000
  Ho10 Ho 0.63393 0.85445 0.24064 1.00000
  Er1 Er 0.27416 0.02417 0.04833 1.00000
  Er2 Er 0.72584 0.97583 0.95167 1.00000
  Er3 Er 0.51392 0.46495 0.24265 1.00000
  Er4 Er 0.48608 0.53505 0.75735 1.00000
  Er5 Er 0.22873 0.77770 0.24265 1.00000
  Er6 Er 0.77127 0.22230 0.75735 1.00000
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