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Pr12DyEr2

Alexandria ALEX

Alex-ID: agm005806945 · Space group: Cmme (#67)

Alexandria Database API

Basic Information

Formula
Pr12DyEr2
Alex-ID
agm005806945
Elements
3
Sites
30
Space group
Cmme (#67)
Crystal system
orthorhombic
Volume
1,069.45
ų
Cell a
6.8902
Å
Cell b
6.8902
Å
Cell c
25.1841
Å
α angle
90.00
°
β angle
90.00
°
γ angle
116.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr12DyEr2
Pr
24.00 · 80.0%
Dy
2.00 · 6.7%
Er
4.00 · 13.3%

Energy & Stability

Energy above hull
0.1608
eV/atom
Formation energy
0.1597
eV/atom
Corrected total energy
-137.4833
eV
Raw total energy
-137.4833
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0027
eV
DOS at Fermi level
43.0604
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C12_71_spg67

Decomposition

PrDyEr4 PrDy5 Pr

Computed at

2023-07-17 22:50:40.567897

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: agm005806945).

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 agm005806945
data_agm005806945
_cell_length_a     6.89020
_cell_length_b     6.89020
_cell_length_c     25.18415
_cell_angle_alpha  89.99999
_cell_angle_beta   89.99999
_cell_angle_gamma  116.55860
_cell_volume       1069.44922
_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 0.50000 0.80172 1.00000
  Pr2 Pr 1.00000 1.00000 0.80171 1.00000
  Pr3 Pr 0.75210 0.74790 0.92711 1.00000
  Pr4 Pr 0.25149 0.75149 0.86938 1.00000
  Pr5 Pr 0.00000 0.00000 0.32372 1.00000
  Pr6 Pr 0.24851 0.74851 0.13062 1.00000
  Pr7 Pr 0.76953 0.26953 0.58601 1.00000
  Pr8 Pr 0.50000 0.50000 0.32372 1.00000
  Pr9 Pr 0.24790 0.25210 0.92711 1.00000
  Pr10 Pr 0.74790 0.75210 0.07289 1.00000
  Pr11 Pr 0.27420 0.22580 0.56031 1.00000
  Pr12 Pr 0.73047 0.23047 0.41399 1.00000
  Pr13 Pr 1.00000 1.00000 0.67628 1.00000
  Pr14 Pr 0.22580 0.27420 0.43969 1.00000
  Pr15 Pr 0.25210 0.24790 0.07289 1.00000
  Pr16 Pr 0.77420 0.72580 0.43969 1.00000
  Pr17 Pr 0.72580 0.77420 0.56031 1.00000
  Pr18 Pr 0.00000 0.00000 0.19828 1.00000
  Pr19 Pr 0.23047 0.73047 0.58601 1.00000
  Pr20 Pr 0.50000 0.50000 0.67628 1.00000
  Pr21 Pr 0.74851 0.24851 0.86938 1.00000
  Pr22 Pr 0.50000 0.50000 0.19828 1.00000
  Pr23 Pr 0.26953 0.76953 0.41399 1.00000
  Pr24 Pr 0.75149 0.25149 0.13062 1.00000
  Dy1 Dy 0.50000 0.00000 0.99901 1.00000
  Dy2 Dy 1.00000 0.50000 0.00099 1.00000
  Er1 Er 0.50000 0.00000 0.26695 1.00000
  Er2 Er 0.00000 0.50000 0.27038 1.00000
  Er3 Er 1.00000 0.50000 0.73305 1.00000
  Er4 Er 0.50000 1.00000 0.72962 1.00000
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