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Y(Ho2Er5)2

Alexandria ALEX

Alex-ID: agm005998431 · Space group: I4/m (#87)

Basic Information

Formula
Y(Ho2Er5)2
Alex-ID
agm005998431
Elements
3
Sites
15
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
553.65
ų
Cell a
7.6153
Å
Cell b
9.3381
Å
Cell c
9.3381
Å
α angle
80.43
°
β angle
65.94
°
γ angle
65.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y(Ho2Er5)2
Y
1.00 · 6.7%
Ho
4.00 · 26.7%
Er
10.00 · 66.7%

Energy & Stability

Energy above hull
0.7413
eV/atom
Formation energy
0.7358
eV/atom
Corrected total energy
-59.3682
eV
Raw total energy
-59.3682
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.8070
Total magnetisation
0.0007
μB

Additional Information

Prototype ID

AB4C10_7_spg87

Decomposition

Ho7Er2 Y5Er HoEr5

Computed at

2023-08-09 15:36:11.476144

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: agm005998431).

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 agm005998431
data_agm005998431
_cell_length_a     7.61528
_cell_length_b     9.33813
_cell_length_c     9.33813
_cell_angle_alpha  80.42948
_cell_angle_beta   65.93633
_cell_angle_gamma  65.93633
_cell_volume       553.64999
_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 0.39982 0.80024 0.40013 1.00000
  Ho2 Ho 0.79994 0.59987 0.80024 1.00000
  Ho3 Ho 0.20006 0.40013 0.19976 1.00000
  Ho4 Ho 0.60018 0.19976 0.59987 1.00000
  Er1 Er 0.25000 0.50000 0.50000 1.00000
  Er2 Er 0.64866 0.30140 0.89895 1.00000
  Er3 Er 0.04994 0.10105 0.30140 1.00000
  Er4 Er 0.45239 0.89895 0.69860 1.00000
  Er5 Er 0.84901 0.69860 0.10105 1.00000
  Er6 Er 0.35134 0.69860 0.10105 1.00000
  Er7 Er 0.75000 0.50000 0.50000 1.00000
  Er8 Er 0.15099 0.30140 0.89895 1.00000
  Er9 Er 0.54761 0.10105 0.30140 1.00000
  Er10 Er 0.95006 0.89895 0.69860 1.00000
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