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Pr7Dy3Ho2

Alexandria ALEX

Alex-ID: agm026790929 · Space group: C2/m (#12)

Basic Information

Formula
Pr7Dy3Ho2
Alex-ID
agm026790929
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
408.50
ų
Cell a
17.6141
Å
Cell b
17.6141
Å
Cell c
6.2992
Å
α angle
86.55
°
β angle
93.45
°
γ angle
167.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr7Dy3Ho2
Pr
7.00 · 58.3%
Dy
3.00 · 25.0%
Ho
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0164
eV/atom
Formation energy
0.0147
eV/atom
Corrected total energy
-56.2798
eV
Raw total energy
-56.2798
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0016
eV
DOS at Fermi level
15.6522
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_292_spg10

Decomposition

PrDyHo4 PrDy5 Pr

Computed at

2025-01-19 04:25:59

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: agm026790929).

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 agm026790929
data_agm026790929
_cell_length_a     17.61410
_cell_length_b     17.61410
_cell_length_c     6.29924
_cell_angle_alpha  86.55454
_cell_angle_beta   93.44546
_cell_angle_gamma  167.91283
_cell_volume       408.49833
_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 0.24994 0.75006 0.74917 1.00000
  Pr2 Pr 0.75006 0.24994 0.25083 1.00000
  Pr3 Pr 0.58545 0.41455 0.19305 1.00000
  Pr4 Pr 0.00000 0.00000 0.00000 1.00000
  Pr5 Pr 0.41455 0.58545 0.80695 1.00000
  Pr6 Pr 0.91535 0.08465 0.30610 1.00000
  Pr7 Pr 0.08465 0.91535 0.69390 1.00000
  Dy1 Dy 0.50000 0.50000 0.50000 1.00000
  Dy2 Dy 0.16721 0.83279 0.38869 1.00000
  Dy3 Dy 0.83279 0.16721 0.61131 1.00000
  Ho1 Ho 0.66738 0.33262 0.88804 1.00000
  Ho2 Ho 0.33262 0.66738 0.11196 1.00000
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