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Pr2Y5Ho2

Alexandria ALEX

Alex-ID: agm009713049 · Space group: C2/m (#12)

Basic Information

Formula
Pr2Y5Ho2
Alex-ID
agm009713049
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
294.82
ų
Cell a
8.0173
Å
Cell b
8.0173
Å
Cell c
10.7892
Å
α angle
77.15
°
β angle
77.15
°
γ angle
25.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Y5Ho2
Pr
2.00 · 22.2%
Y
5.00 · 55.6%
Ho
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0239
eV/atom
Formation energy
0.0168
eV/atom
Corrected total energy
-50.8889
eV
Raw total energy
-50.8889
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.8292
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_454_spg12

Decomposition

YHo8 Y5Ho PrY2

Computed at

2024-05-17 07:47:40.183164

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: agm009713049).

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 agm009713049
data_agm009713049
_cell_length_a     8.01731
_cell_length_b     8.01731
_cell_length_c     10.78918
_cell_angle_alpha  77.14547
_cell_angle_beta   77.14547
_cell_angle_gamma  25.89009
_cell_volume       294.81788
_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 0.66623 0.66623 0.61331 1.00000
  Pr2 Pr 0.33377 0.33377 0.38669 1.00000
  Y1 Y 0.00056 0.00056 0.16387 1.00000
  Y2 Y 0.99944 0.99944 0.83613 1.00000
  Y3 Y 0.66690 0.66690 0.27380 1.00000
  Y4 Y 0.33310 0.33310 0.72620 1.00000
  Y5 Y 0.00000 0.00000 0.50000 1.00000
  Ho1 Ho 0.66746 0.66746 0.94639 1.00000
  Ho2 Ho 0.33254 0.33254 0.05361 1.00000
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