Navigation

HEAS Data Platform · Materials Science Database

Pr2Dy2Y2Er

Alexandria ALEX

Alex-ID: agm024005102 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Pr2Dy2Y2Er
Alex-ID
agm024005102
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
230.14
ų
Cell a
6.2213
Å
Cell b
6.2213
Å
Cell c
8.0458
Å
α angle
82.48
°
β angle
97.52
°
γ angle
131.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Dy2Y2Er
Pr
2.00 · 28.6%
Dy
2.00 · 28.6%
Y
2.00 · 28.6%
Er
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0309
eV/atom
Formation energy
0.0244
eV/atom
Corrected total energy
-36.0935
eV
Raw total energy
-36.0935
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.1239
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_13_spg12

Decomposition

PrDyY PrDyEr4 YEr5

Computed at

2025-06-01 08:06:36

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: agm024005102).

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 agm024005102
data_agm024005102
_cell_length_a     6.22130
_cell_length_b     6.22130
_cell_length_c     8.04579
_cell_angle_alpha  82.48451
_cell_angle_beta   97.51549
_cell_angle_gamma  131.69183
_cell_volume       230.13779
_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 0.85634 0.14366 0.57422 1.00000
  Pr2 Pr 0.14366 0.85634 0.42578 1.00000
  Dy1 Dy 0.28485 0.71515 0.86100 1.00000
  Dy2 Dy 0.71515 0.28485 0.13900 1.00000
  Y1 Y 0.42954 0.57046 0.28098 1.00000
  Y2 Y 0.57046 0.42954 0.71902 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
Get direct link