Navigation

HEAS Data Platform · Materials Science Database

Pr2NdDyEr5

Alexandria ALEX

Alex-ID: agm005165754 · Space group: I4/mcm (#140)

Alexandria Database API

Basic Information

Formula
Pr2NdDyEr5
Alex-ID
agm005165754
Elements
4
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
588.24
ų
Cell a
8.7031
Å
Cell b
8.7031
Å
Cell c
9.9089
Å
α angle
116.05
°
β angle
116.05
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2NdDyEr5
Pr
4.00 · 22.2%
Nd
2.00 · 11.1%
Dy
2.00 · 11.1%
Er
10.00 · 55.6%

Energy & Stability

Energy above hull
0.2682
eV/atom
Formation energy
0.2639
eV/atom
Corrected total energy
-78.7661
eV
Raw total energy
-78.7661
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
19.9588
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC2D5_205_spg140

Decomposition

Pr(NdEr3)2 PrDyEr4 Pr3NdDy4 Pr

Computed at

2023-01-17 21:50:40.259964

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: agm005165754).

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 agm005165754
data_agm005165754
_cell_length_a     8.70306
_cell_length_b     8.70306
_cell_length_c     9.90893
_cell_angle_alpha  116.04983
_cell_angle_beta   116.04983
_cell_angle_gamma  90.00000
_cell_volume       588.24437
_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 0.11750 0.38250 0.00000 1.00000
  Pr2 Pr 0.61750 0.11750 1.00000 1.00000
  Pr3 Pr 0.38250 0.88250 0.00000 1.00000
  Pr4 Pr 0.88250 0.61750 0.00000 1.00000
  Nd1 Nd 0.25000 0.25000 0.50000 1.00000
  Nd2 Nd 0.75000 0.75000 0.50000 1.00000
  Dy1 Dy 0.25000 0.75000 0.50000 1.00000
  Dy2 Dy 0.75000 0.25000 0.50000 1.00000
  Er1 Er 0.92773 0.42773 0.27807 1.00000
  Er2 Er 0.64966 0.14966 0.72193 1.00000
  Er3 Er 0.07227 0.57227 0.72193 1.00000
  Er4 Er 0.14966 0.07227 0.72193 1.00000
  Er5 Er 0.57227 0.64966 0.72193 1.00000
  Er6 Er 0.85034 0.92773 0.27807 1.00000
  Er7 Er 0.42773 0.35034 0.27807 1.00000
  Er8 Er 0.35034 0.85034 0.27807 1.00000
  Er9 Er 0.50000 0.50000 0.00000 1.00000
  Er10 Er 0.00000 0.00000 0.00000 1.00000
Get direct link