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Pr12Dy2Ho5

Alexandria ALEX

Alex-ID: agm005651550 · Space group: C2/m (#12)

Basic Information

Formula
Pr12Dy2Ho5
Alex-ID
agm005651550
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
664.13
ų
Cell a
10.7136
Å
Cell b
9.3184
Å
Cell c
8.1505
Å
α angle
86.68
°
β angle
90.00
°
γ angle
125.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr12Dy2Ho5
Pr
12.00 · 63.2%
Dy
2.00 · 10.5%
Ho
5.00 · 26.3%

Energy & Stability

Energy above hull
0.1329
eV/atom
Formation energy
0.1312
eV/atom
Corrected total energy
-87.0145
eV
Raw total energy
-87.0145
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
27.2834
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_35_spg12

Decomposition

PrDyHo4 PrDy5 Pr

Computed at

2023-06-26 06:33:50.910101

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: agm005651550).

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 agm005651550
data_agm005651550
_cell_length_a     10.71358
_cell_length_b     9.31839
_cell_length_c     8.15045
_cell_angle_alpha  86.67917
_cell_angle_beta   90.00000
_cell_angle_gamma  125.08995
_cell_volume       664.12897
_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 0.86949 0.73898 0.10602 1.00000
  Pr2 Pr 0.03936 0.63239 0.79227 1.00000
  Pr3 Pr 0.59303 0.63239 0.79227 1.00000
  Pr4 Pr 0.16515 0.78611 0.38537 1.00000
  Pr5 Pr 0.62096 0.78611 0.38537 1.00000
  Pr6 Pr 0.44438 0.88877 0.71388 1.00000
  Pr7 Pr 0.55562 0.11123 0.28612 1.00000
  Pr8 Pr 0.83485 0.21389 0.61463 1.00000
  Pr9 Pr 0.37904 0.21389 0.61463 1.00000
  Pr10 Pr 0.96064 0.36761 0.20773 1.00000
  Pr11 Pr 0.40697 0.36761 0.20773 1.00000
  Pr12 Pr 0.13051 0.26102 0.89398 1.00000
  Dy1 Dy 0.72908 0.00000 0.00000 1.00000
  Dy2 Dy 0.27092 0.00000 0.00000 1.00000
  Ho1 Ho 0.24112 0.48224 0.51190 1.00000
  Ho2 Ho 0.34376 0.68752 0.09798 1.00000
  Ho3 Ho 0.00000 0.00000 0.50000 1.00000
  Ho4 Ho 0.65624 0.31248 0.90202 1.00000
  Ho5 Ho 0.75888 0.51776 0.48810 1.00000
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