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Y(Ho2Sc)2

Alexandria ALEX

Alex-ID: agm003440482 · Space group: P1 (#1)

Basic Information

Formula
Y(Ho2Sc)2
Alex-ID
agm003440482
Elements
3
Sites
14
Space group
P1 (#1)
Crystal system
triclinic
Volume
413.88
ų
Cell a
9.8104
Å
Cell b
8.2050
Å
Cell c
8.5542
Å
α angle
139.25
°
β angle
96.22
°
γ angle
99.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y(Ho2Sc)2
Y
2.00 · 14.3%
Ho
8.00 · 57.1%
Sc
4.00 · 28.6%

Energy & Stability

Energy above hull
0.0858
eV/atom
Formation energy
0.0844
eV/atom
Corrected total energy
-73.6995
eV
Raw total energy
-73.6994
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0139
eV
DOS at Fermi level
24.8001
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_1087_spg1

Decomposition

YHo8 Y5Ho Sc

Computed at

2022-02-19 16:23:52.658452

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: agm003440482).

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 agm003440482
data_agm003440482
_cell_length_a     9.81036
_cell_length_b     8.20504
_cell_length_c     8.55417
_cell_angle_alpha  139.24700
_cell_angle_beta   96.22006
_cell_angle_gamma  99.35488
_cell_volume       413.88476
_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 0.17756 0.58029 0.59792 1.00000
  Y2 Y 0.12954 0.18576 0.98749 1.00000
  Ho1 Ho 0.89967 0.93622 0.11840 1.00000
  Ho2 Ho 0.41192 0.82169 0.48324 1.00000
  Ho3 Ho 0.81688 0.53740 0.49319 1.00000
  Ho4 Ho 0.77255 0.15788 0.87982 1.00000
  Ho5 Ho 0.29065 0.01672 0.23510 1.00000
  Ho6 Ho 0.35109 0.41181 0.85139 1.00000
  Ho7 Ho 0.54345 0.71077 0.77403 1.00000
  Ho8 Ho 0.04831 0.78128 0.36529 1.00000
  Sc1 Sc 0.64365 0.26717 0.60330 1.00000
  Sc2 Sc 0.69421 0.71766 0.25131 1.00000
  Sc3 Sc 0.48155 0.25991 0.10958 1.00000
  Sc4 Sc 0.98896 0.36544 0.74993 1.00000
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