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Y(Ho6Er)2

Alexandria ALEX

Alex-ID: agm005776349 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Y(Ho6Er)2
Alex-ID
agm005776349
Elements
3
Sites
30
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
945.89
ų
Cell a
6.6111
Å
Cell b
6.6111
Å
Cell c
24.3825
Å
α angle
96.55
°
β angle
83.45
°
γ angle
65.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y(Ho6Er)2
Y
2.00 · 6.7%
Ho
24.00 · 80.0%
Er
4.00 · 13.3%

Energy & Stability

Energy above hull
0.1157
eV/atom
Formation energy
0.1130
eV/atom
Corrected total energy
-137.6723
eV
Raw total energy
-137.6723
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0051
eV
DOS at Fermi level
54.0515
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

AB2C12_75_spg65

Decomposition

YHo8 Ho7Er2 Y5Ho

Computed at

2023-07-18 15:24:04.028351

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: agm005776349).

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 agm005776349
data_agm005776349
_cell_length_a     6.61108
_cell_length_b     6.61108
_cell_length_c     24.38252
_cell_angle_alpha  96.54743
_cell_angle_beta   83.45257
_cell_angle_gamma  65.25021
_cell_volume       945.89151
_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 0.50000 1.00000 1.00000 1.00000
  Y2 Y 1.00000 0.50000 0.00000 1.00000
  Ho1 Ho 0.39104 0.60895 0.80709 1.00000
  Ho2 Ho 0.89105 0.10896 0.80709 1.00000
  Ho3 Ho 0.84929 0.65071 0.86310 1.00000
  Ho4 Ho 0.04881 0.95119 0.93333 1.00000
  Ho5 Ho 0.99787 0.00214 0.32909 1.00000
  Ho6 Ho 0.45119 0.54881 0.06667 1.00000
  Ho7 Ho 0.83529 0.16471 0.55567 1.00000
  Ho8 Ho 0.49786 0.50213 0.32909 1.00000
  Ho9 Ho 0.34928 0.15072 0.86311 1.00000
  Ho10 Ho 0.65071 0.84929 0.13690 1.00000
  Ho11 Ho 0.31927 0.18073 0.57832 1.00000
  Ho12 Ho 0.66471 0.33529 0.44433 1.00000
  Ho13 Ho 0.00214 0.99787 0.67091 1.00000
  Ho14 Ho 0.18073 0.31927 0.42168 1.00000
  Ho15 Ho 0.15072 0.34928 0.13689 1.00000
  Ho16 Ho 0.68075 0.81925 0.42167 1.00000
  Ho17 Ho 0.81925 0.68075 0.57833 1.00000
  Ho18 Ho 0.10896 0.89105 0.19291 1.00000
  Ho19 Ho 0.33529 0.66471 0.55567 1.00000
  Ho20 Ho 0.50213 0.49786 0.67091 1.00000
  Ho21 Ho 0.54881 0.45119 0.93333 1.00000
  Ho22 Ho 0.60895 0.39104 0.19291 1.00000
  Ho23 Ho 0.16471 0.83529 0.44433 1.00000
  Ho24 Ho 0.95119 0.04881 0.06667 1.00000
  Er1 Er 0.53314 0.96686 0.28152 1.00000
  Er2 Er 0.03314 0.46686 0.28150 1.00000
  Er3 Er 0.96686 0.53314 0.71848 1.00000
  Er4 Er 0.46686 0.03314 0.71850 1.00000
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