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Y5Ho3Er2

Alexandria ALEX

Alex-ID: agm005595044 · Space group: C2/c (#15)

Basic Information

Formula
Y5Ho3Er2
Alex-ID
agm005595044
Elements
3
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
654.31
ų
Cell a
9.3888
Å
Cell b
9.3895
Å
Cell c
11.0697
Å
α angle
125.01
°
β angle
125.01
°
γ angle
69.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y5Ho3Er2
Y
10.00 · 50.0%
Ho
6.00 · 30.0%
Er
4.00 · 20.0%

Energy & Stability

Energy above hull
0.1985
eV/atom
Formation energy
0.1933
eV/atom
Corrected total energy
-106.4872
eV
Raw total energy
-106.4872
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0023
eV
DOS at Fermi level
35.8000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C5_183_spg15

Decomposition

Ho7Er2 Y5Er HoEr5

Computed at

2023-06-25 22:14:06.417990

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: agm005595044).

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 agm005595044
data_agm005595044
_cell_length_a     9.38885
_cell_length_b     9.38946
_cell_length_c     11.06971
_cell_angle_alpha  125.00683
_cell_angle_beta   125.00560
_cell_angle_gamma  69.34805
_cell_volume       654.30909
_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 0.27972 0.52972 0.05944 1.00000
  Y2 Y 0.72028 0.47028 0.94056 1.00000
  Y3 Y 0.01978 0.76978 0.53955 1.00000
  Y4 Y 0.52000 0.27000 0.54000 1.00000
  Y5 Y 0.98022 0.23022 0.46045 1.00000
  Y6 Y 0.48000 0.73000 0.46000 1.00000
  Y7 Y 0.88688 0.63835 0.77673 1.00000
  Y8 Y 0.11312 0.36165 0.22327 1.00000
  Y9 Y 0.38985 0.13838 0.77673 1.00000
  Y10 Y 0.61015 0.86162 0.22327 1.00000
  Ho1 Ho 0.21972 0.96972 0.93943 1.00000
  Ho2 Ho 0.78028 0.03028 0.06057 1.00000
  Ho3 Ho 0.72266 0.47047 0.24009 1.00000
  Ho4 Ho 0.27734 0.52953 0.75991 1.00000
  Ho5 Ho 0.01742 0.76962 0.24009 1.00000
  Ho6 Ho 0.98258 0.23038 0.75991 1.00000
  Er1 Er 0.78042 0.02811 0.76247 1.00000
  Er2 Er 0.21958 0.97189 0.23753 1.00000
  Er3 Er 0.48205 0.73436 0.76247 1.00000
  Er4 Er 0.51795 0.26564 0.23753 1.00000
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