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Pr3Y8Ho

Alexandria ALEX

Alex-ID: agm012895973 · Space group: Pm (#6)

Basic Information

Formula
Pr3Y8Ho
Alex-ID
agm012895973
Elements
3
Sites
12
Space group
Pm (#6)
Crystal system
monoclinic
Volume
398.09
ų
Cell a
8.9534
Å
Cell b
3.6375
Å
Cell c
12.5724
Å
α angle
90.00
°
β angle
103.53
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3Y8Ho
Pr
3.00 · 25.0%
Y
8.00 · 66.7%
Ho
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0083
eV/atom
Formation energy
0.0003
eV/atom
Corrected total energy
-70.6317
eV
Raw total energy
-70.6317
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0153
eV
DOS at Fermi level
17.4733
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB3C8_427_spg8

Decomposition

YHo8 Y5Ho PrY2

Computed at

2025-02-03 09:54:00

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: agm012895973).

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 agm012895973
data_agm012895973
_cell_length_a     8.95338
_cell_length_b     3.63748
_cell_length_c     12.57243
_cell_angle_alpha  90.00000
_cell_angle_beta   103.52860
_cell_angle_gamma  90.00000
_cell_volume       398.09432
_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 0.00443 0.00000 0.12821 1.00000
  Pr2 Pr 0.66653 0.00000 0.73522 1.00000
  Pr3 Pr 0.00784 0.50000 0.87513 1.00000
  Y1 Y 0.33982 0.00000 0.01684 1.00000
  Y2 Y 0.00171 0.50000 0.37658 1.00000
  Y3 Y 0.66602 0.00000 0.23756 1.00000
  Y4 Y 0.66570 0.50000 0.48376 1.00000
  Y5 Y 0.33557 0.00000 0.51179 1.00000
  Y6 Y 0.33498 0.50000 0.76271 1.00000
  Y7 Y 0.66656 0.50000 0.98796 1.00000
  Y8 Y 0.00353 0.00000 0.62216 1.00000
  Ho1 Ho 0.33763 0.50000 0.26553 1.00000
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