Navigation

HEAS Data Platform · Materials Science Database

Pr5Dy2YHo

Alexandria ALEX

Alex-ID: agm005154181 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Pr5Dy2YHo
Alex-ID
agm005154181
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
630.10
ų
Cell a
5.6708
Å
Cell b
10.7468
Å
Cell c
10.7190
Å
α angle
90.00
°
β angle
90.00
°
γ angle
105.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr5Dy2YHo
Pr
10.00 · 55.6%
Dy
4.00 · 22.2%
Y
2.00 · 11.1%
Ho
2.00 · 11.1%

Energy & Stability

Energy above hull
0.1492
eV/atom
Formation energy
0.1459
eV/atom
Corrected total energy
-85.7106
eV
Raw total energy
-85.7106
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
29.1661
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

ABC2D5_204_spg36

Decomposition

PrDy5 Pr PrYHo

Computed at

2023-01-19 21:25:15.369589

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: agm005154181).

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 agm005154181
data_agm005154181
_cell_length_a     5.67080
_cell_length_b     10.74684
_cell_length_c     10.71901
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  105.29779
_cell_volume       630.10488
_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 0.38244 0.76489 0.02033 1.00000
  Pr2 Pr 0.72199 0.44397 0.81394 1.00000
  Pr3 Pr 0.48524 0.97048 0.74594 1.00000
  Pr4 Pr 0.29516 0.59032 0.70783 1.00000
  Pr5 Pr 0.98599 0.97197 0.51464 1.00000
  Pr6 Pr 0.61756 0.23511 0.52033 1.00000
  Pr7 Pr 0.27801 0.55603 0.31394 1.00000
  Pr8 Pr 0.51476 0.02952 0.24594 1.00000
  Pr9 Pr 0.70484 0.40968 0.20783 1.00000
  Pr10 Pr 0.01401 0.02803 0.01464 1.00000
  Dy1 Dy 0.88563 0.77126 0.80386 1.00000
  Dy2 Dy 0.11381 0.22761 0.73937 1.00000
  Dy3 Dy 0.11437 0.22874 0.30386 1.00000
  Dy4 Dy 0.88619 0.77239 0.23937 1.00000
  Y1 Y 0.59488 0.18975 0.96716 1.00000
  Y2 Y 0.40512 0.81025 0.46716 1.00000
  Ho1 Ho 0.80073 0.60147 0.51090 1.00000
  Ho2 Ho 0.19927 0.39853 0.01090 1.00000
Get direct link