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Pr2Dy4Er

Alexandria ALEX

Alex-ID: agm005874469 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Pr2Dy4Er
Alex-ID
agm005874469
Elements
3
Sites
28
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
932.78
ų
Cell a
3.6302
Å
Cell b
15.0516
Å
Cell c
17.4369
Å
α angle
78.25
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Dy4Er
Pr
8.00 · 28.6%
Dy
16.00 · 57.1%
Er
4.00 · 14.3%

Energy & Stability

Energy above hull
0.1113
eV/atom
Formation energy
0.1081
eV/atom
Corrected total energy
-127.1549
eV
Raw total energy
-127.1549
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0037
eV
DOS at Fermi level
36.8838
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_3069_spg12

Decomposition

PrDyEr4 PrDy5 Pr

Computed at

2023-10-19 23:48:12

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: agm005874469).

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 agm005874469
data_agm005874469
_cell_length_a     3.63019
_cell_length_b     15.05155
_cell_length_c     17.43689
_cell_angle_alpha  78.24821
_cell_angle_beta   89.99995
_cell_angle_gamma  89.99999
_cell_volume       932.78181
_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 0.00110 0.89574 0.85642 1.00000
  Pr2 Pr 0.50110 0.60426 0.14358 1.00000
  Pr3 Pr 0.99999 0.32817 0.66887 1.00000
  Pr4 Pr 0.49999 0.17183 0.33113 1.00000
  Pr5 Pr 0.99890 0.10426 0.14358 1.00000
  Pr6 Pr 0.49890 0.39574 0.85642 1.00000
  Pr7 Pr 0.00001 0.67183 0.33113 1.00000
  Pr8 Pr 0.50001 0.82817 0.66887 1.00000
  Dy1 Dy 0.99973 0.67711 0.56822 1.00000
  Dy2 Dy 0.49973 0.82289 0.43178 1.00000
  Dy3 Dy 0.99942 0.19522 0.94232 1.00000
  Dy4 Dy 0.49942 0.30478 0.05767 1.00000
  Dy5 Dy 0.00027 0.32289 0.43178 1.00000
  Dy6 Dy 0.50027 0.17711 0.56822 1.00000
  Dy7 Dy 0.00058 0.80478 0.05768 1.00000
  Dy8 Dy 0.50058 0.69522 0.94233 1.00000
  Dy9 Dy 0.99990 0.02059 0.68073 1.00000
  Dy10 Dy 0.49990 0.47940 0.31927 1.00000
  Dy11 Dy 0.00007 0.63218 0.79232 1.00000
  Dy12 Dy 0.50007 0.86782 0.20768 1.00000
  Dy13 Dy 0.00010 0.97941 0.31927 1.00000
  Dy14 Dy 0.50010 0.52060 0.68073 1.00000
  Dy15 Dy 0.99993 0.36782 0.20768 1.00000
  Dy16 Dy 0.49993 0.13218 0.79232 1.00000
  Er1 Er 0.00000 0.00000 0.50000 1.00000
  Er2 Er 0.50000 0.50000 0.50000 1.00000
  Er3 Er 0.00000 0.50000 0.00000 1.00000
  Er4 Er 0.50000 0.00000 0.00000 1.00000
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