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Pr2Dy12Er

Alexandria ALEX

Alex-ID: agm005806929 · Space group: P4/nbm (#125)

Alexandria Database API

Basic Information

Formula
Pr2Dy12Er
Alex-ID
agm005806929
Elements
3
Sites
30
Space group
P4/nbm (#125)
Crystal system
tetragonal
Volume
1,033.06
ų
Cell a
6.4299
Å
Cell b
6.4299
Å
Cell c
24.9867
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Dy12Er
Pr
4.00 · 13.3%
Dy
24.00 · 80.0%
Er
2.00 · 6.7%

Energy & Stability

Energy above hull
0.3340
eV/atom
Formation energy
0.3307
eV/atom
Corrected total energy
-128.8300
eV
Raw total energy
-128.8300
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0122
eV
DOS at Fermi level
43.2621
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C12_68_spg125

Decomposition

Dy5Er4 Dy7Er2 PrDy5

Computed at

2023-07-23 07:38:04.435829

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: agm005806929).

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 agm005806929
data_agm005806929
_cell_length_a     6.42995
_cell_length_b     6.42995
_cell_length_c     24.98672
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1033.05584
_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 0.50000 0.00000 0.26967 1.00000
  Pr2 Pr 0.00000 0.50000 0.26967 1.00000
  Pr3 Pr 0.00000 0.50000 0.73033 1.00000
  Pr4 Pr 0.50000 0.00000 0.73033 1.00000
  Dy1 Dy 0.50000 0.50000 0.78546 1.00000
  Dy2 Dy 0.00000 0.00000 0.78546 1.00000
  Dy3 Dy 0.81332 0.68668 0.88540 1.00000
  Dy4 Dy 0.31332 0.81332 0.88540 1.00000
  Dy5 Dy 0.00000 0.00000 0.33990 1.00000
  Dy6 Dy 0.18668 0.68668 0.11460 1.00000
  Dy7 Dy 0.83156 0.33156 0.56035 1.00000
  Dy8 Dy 0.50000 0.50000 0.33990 1.00000
  Dy9 Dy 0.18668 0.31332 0.88540 1.00000
  Dy10 Dy 0.68668 0.81332 0.11460 1.00000
  Dy11 Dy 0.33156 0.16844 0.56035 1.00000
  Dy12 Dy 0.66844 0.16844 0.43965 1.00000
  Dy13 Dy 0.00000 0.00000 0.66010 1.00000
  Dy14 Dy 0.16844 0.33156 0.43965 1.00000
  Dy15 Dy 0.31332 0.18668 0.11460 1.00000
  Dy16 Dy 0.83156 0.66844 0.43965 1.00000
  Dy17 Dy 0.66844 0.83156 0.56035 1.00000
  Dy18 Dy 0.00000 0.00000 0.21454 1.00000
  Dy19 Dy 0.16844 0.66844 0.56035 1.00000
  Dy20 Dy 0.50000 0.50000 0.66010 1.00000
  Dy21 Dy 0.68668 0.18668 0.88540 1.00000
  Dy22 Dy 0.50000 0.50000 0.21454 1.00000
  Dy23 Dy 0.33156 0.83156 0.43965 1.00000
  Dy24 Dy 0.81332 0.31332 0.11460 1.00000
  Er1 Er 0.50000 0.00000 0.00000 1.00000
  Er2 Er 0.00000 0.50000 0.00000 1.00000
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