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Y(Ho5Er2)2

Alexandria ALEX

Alex-ID: agm005998435 · Space group: I4/m (#87)

Alexandria Database API

Basic Information

Formula
Y(Ho5Er2)2
Alex-ID
agm005998435
Elements
3
Sites
15
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
554.89
ų
Cell a
7.6246
Å
Cell b
9.3440
Å
Cell c
9.3440
Å
α angle
80.42
°
β angle
65.92
°
γ angle
65.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y(Ho5Er2)2
Y
1.00 · 6.7%
Ho
10.00 · 66.7%
Er
4.00 · 26.7%

Energy & Stability

Energy above hull
0.7345
eV/atom
Formation energy
0.7307
eV/atom
Corrected total energy
-59.5388
eV
Raw total energy
-59.5388
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.7098
Total magnetisation
0.0013
μB

Additional Information

Prototype ID

AB4C10_7_spg87

Decomposition

Ho7Er2 Y5Er HoEr5

Computed at

2023-08-08 19:57:35.513551

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: agm005998435).

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 agm005998435
data_agm005998435
_cell_length_a     7.62456
_cell_length_b     9.34402
_cell_length_c     9.34402
_cell_angle_alpha  80.41813
_cell_angle_beta   65.92129
_cell_angle_gamma  65.92129
_cell_volume       554.89479
_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 0.25000 0.50000 0.50000 1.00000
  Ho2 Ho 0.64869 0.30153 0.89856 1.00000
  Ho3 Ho 0.04978 0.10144 0.30153 1.00000
  Ho4 Ho 0.45275 0.89856 0.69847 1.00000
  Ho5 Ho 0.84878 0.69847 0.10144 1.00000
  Ho6 Ho 0.35131 0.69847 0.10144 1.00000
  Ho7 Ho 0.75000 0.50000 0.50000 1.00000
  Ho8 Ho 0.15122 0.30153 0.89856 1.00000
  Ho9 Ho 0.54725 0.10144 0.30153 1.00000
  Ho10 Ho 0.95022 0.89856 0.69847 1.00000
  Er1 Er 0.39969 0.80052 0.40010 1.00000
  Er2 Er 0.79979 0.59990 0.80052 1.00000
  Er3 Er 0.20021 0.40010 0.19948 1.00000
  Er4 Er 0.60031 0.19948 0.59990 1.00000
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