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Pr2Dy5Er6

Alexandria ALEX

Alex-ID: agm005668568 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula
Pr2Dy5Er6
Alex-ID
agm005668568
Elements
3
Sites
26
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
839.80
ų
Cell a
3.5679
Å
Cell b
11.6702
Å
Cell c
20.1692
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Dy5Er6
Pr
4.00 · 15.4%
Dy
10.00 · 38.5%
Er
12.00 · 46.2%

Energy & Stability

Energy above hull
0.1072
eV/atom
Formation energy
0.1028
eV/atom
Corrected total energy
-117.2535
eV
Raw total energy
-117.2535
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
33.9022
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C6_66_spg55

Decomposition

Dy5Er4 PrDyEr4 PrDy5

Computed at

2023-06-20 13:20:28.813324

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: agm005668568).

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 agm005668568
data_agm005668568
_cell_length_a     3.56787
_cell_length_b     11.67025
_cell_length_c     20.16919
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       839.80363
_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 0.00000 0.33244 0.28266 1.00000
  Pr2 Pr 0.00000 0.66756 0.71734 1.00000
  Pr3 Pr 0.00000 0.83244 0.21734 1.00000
  Pr4 Pr 0.00000 0.16756 0.78266 1.00000
  Dy1 Dy 0.50000 0.29962 0.44869 1.00000
  Dy2 Dy 0.50000 0.70038 0.55131 1.00000
  Dy3 Dy 0.50000 0.79962 0.05131 1.00000
  Dy4 Dy 0.50000 0.20038 0.94869 1.00000
  Dy5 Dy 0.50000 0.59301 0.27916 1.00000
  Dy6 Dy 0.50000 0.40699 0.72084 1.00000
  Dy7 Dy 0.50000 0.09301 0.22084 1.00000
  Dy8 Dy 0.50000 0.90699 0.77916 1.00000
  Dy9 Dy 0.50000 0.50000 0.00000 1.00000
  Dy10 Dy 0.50000 0.00000 0.50000 1.00000
  Er1 Er 0.00000 0.07751 0.36492 1.00000
  Er2 Er 0.00000 0.92249 0.63508 1.00000
  Er3 Er 0.00000 0.57751 0.13508 1.00000
  Er4 Er 0.00000 0.42249 0.86492 1.00000
  Er5 Er 0.50000 0.31987 0.12520 1.00000
  Er6 Er 0.50000 0.68013 0.87480 1.00000
  Er7 Er 0.50000 0.81987 0.37480 1.00000
  Er8 Er 0.50000 0.18013 0.62520 1.00000
  Er9 Er 0.00000 0.55915 0.42288 1.00000
  Er10 Er 0.00000 0.44085 0.57712 1.00000
  Er11 Er 0.00000 0.05915 0.07712 1.00000
  Er12 Er 0.00000 0.94085 0.92288 1.00000
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