Navigation

HEAS Data Platform · Materials Science Database

Pm(PrDy3)2

Alexandria ALEX

Alex-ID: agm024489035 · Space group: C2/m (#12)

Basic Information

Formula
Pm(PrDy3)2
Alex-ID
agm024489035
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
295.20
ų
Cell a
9.5855
Å
Cell b
9.5855
Å
Cell c
9.6171
Å
α angle
64.78
°
β angle
115.22
°
γ angle
158.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm(PrDy3)2
Pm
1.00 · 11.1%
Pr
2.00 · 22.2%
Dy
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0011
eV/atom
Formation energy
-0.0032
eV/atom
Corrected total energy
-41.9695
eV
Raw total energy
-41.9695
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.2144
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_558_spg2

Decomposition

PmPr3Dy4 PrDy5 Pm3PrDy4

Computed at

2025-01-19 04:04:59

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: agm024489035).

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 agm024489035
data_agm024489035
_cell_length_a     9.58552
_cell_length_b     9.58552
_cell_length_c     9.61712
_cell_angle_alpha  64.77763
_cell_angle_beta   115.22237
_cell_angle_gamma  158.23516
_cell_volume       295.19670
_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
  Pm1 Pm 0.00000 0.00000 0.50000 1.00000
  Pr1 Pr 0.33390 0.66610 0.50056 1.00000
  Pr2 Pr 0.66610 0.33390 0.49944 1.00000
  Dy1 Dy 0.85246 0.14754 0.83735 1.00000
  Dy2 Dy 0.14754 0.85246 0.16265 1.00000
  Dy3 Dy 0.81449 0.18551 0.16328 1.00000
  Dy4 Dy 0.18551 0.81449 0.83672 1.00000
  Dy5 Dy 0.51896 0.48104 0.83625 1.00000
  Dy6 Dy 0.48104 0.51896 0.16375 1.00000
Get direct link