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PrY2Ho5Sc

Alexandria ALEX

Alex-ID: agm005146223 · Space group: Cmc2_1 (#36)

Basic Information

Formula
PrY2Ho5Sc
Alex-ID
agm005146223
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
569.67
ų
Cell a
5.5858
Å
Cell b
10.2039
Å
Cell c
10.3915
Å
α angle
90.00
°
β angle
90.00
°
γ angle
105.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrY2Ho5Sc
Pr
2.00 · 11.1%
Y
4.00 · 22.2%
Ho
10.00 · 55.6%
Sc
2.00 · 11.1%

Energy & Stability

Energy above hull
0.1776
eV/atom
Formation energy
0.1741
eV/atom
Corrected total energy
-90.7352
eV
Raw total energy
-90.7352
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0104
eV
DOS at Fermi level
29.5124
Total magnetisation
0.0009
μB

Additional Information

Prototype ID

ABC2D5_204_spg36

Decomposition

YHo8 PrY2 Sc PrHo8

Computed at

2023-01-19 13:53:52.026578

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: agm005146223).

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 agm005146223
data_agm005146223
_cell_length_a     5.58581
_cell_length_b     10.20392
_cell_length_c     10.39146
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  105.88510
_cell_volume       569.66661
_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
  Pr1 Pr 0.58535 0.17071 0.95442 1.00000
  Pr2 Pr 0.41465 0.82929 0.45442 1.00000
  Y1 Y 0.88883 0.77766 0.81586 1.00000
  Y2 Y 0.11341 0.22682 0.73346 1.00000
  Y3 Y 0.11117 0.22234 0.31586 1.00000
  Y4 Y 0.88659 0.77318 0.23346 1.00000
  Ho1 Ho 0.37747 0.75494 0.02003 1.00000
  Ho2 Ho 0.72206 0.44413 0.82123 1.00000
  Ho3 Ho 0.48105 0.96211 0.73817 1.00000
  Ho4 Ho 0.29767 0.59535 0.70535 1.00000
  Ho5 Ho 0.98017 0.96033 0.52130 1.00000
  Ho6 Ho 0.62253 0.24506 0.52003 1.00000
  Ho7 Ho 0.27794 0.55587 0.32123 1.00000
  Ho8 Ho 0.51895 0.03789 0.23817 1.00000
  Ho9 Ho 0.70233 0.40465 0.20535 1.00000
  Ho10 Ho 0.01983 0.03967 0.02130 1.00000
  Sc1 Sc 0.80249 0.60499 0.51415 1.00000
  Sc2 Sc 0.19751 0.39501 0.01415 1.00000
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