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Y2Ho8Sc3

Alexandria ALEX

Alex-ID: agm005602580 · Space group: C2/m (#12)

Basic Information

Formula
Y2Ho8Sc3
Alex-ID
agm005602580
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
393.84
ų
Cell a
5.9166
Å
Cell b
8.5987
Å
Cell c
8.5987
Å
α angle
80.81
°
β angle
71.80
°
γ angle
71.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2Ho8Sc3
Y
2.00 · 15.4%
Ho
8.00 · 61.5%
Sc
3.00 · 23.1%

Energy & Stability

Energy above hull
0.2014
eV/atom
Formation energy
0.1998
eV/atom
Corrected total energy
-65.9511
eV
Raw total energy
-65.9511
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
20.1744
Total magnetisation
0.0024
μB

Additional Information

Prototype ID

A2B3C8_520_spg12

Decomposition

YHo8 Y5Ho Sc

Computed at

2023-06-16 09:25:54.821944

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: agm005602580).

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 agm005602580
data_agm005602580
_cell_length_a     5.91663
_cell_length_b     8.59871
_cell_length_c     8.59871
_cell_angle_alpha  80.80679
_cell_angle_beta   71.79784
_cell_angle_gamma  71.79784
_cell_volume       393.83873
_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 0.33663 0.31913 0.31913 1.00000
  Y2 Y 0.66337 0.68087 0.68087 1.00000
  Ho1 Ho 0.23070 0.58810 0.58810 1.00000
  Ho2 Ho 0.76930 0.41190 0.41190 1.00000
  Ho3 Ho 0.88624 0.13603 0.13603 1.00000
  Ho4 Ho 0.11376 0.86397 0.86397 1.00000
  Ho5 Ho 0.64780 0.61188 0.07851 1.00000
  Ho6 Ho 0.64780 0.07851 0.61188 1.00000
  Ho7 Ho 0.35220 0.92149 0.38812 1.00000
  Ho8 Ho 0.35220 0.38812 0.92149 1.00000
  Sc1 Sc 0.50000 0.00000 0.00000 1.00000
  Sc2 Sc 1.00000 0.26733 0.73267 1.00000
  Sc3 Sc 0.00000 0.73267 0.26733 1.00000
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