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Pr(DyEr)5

Alexandria ALEX

Alex-ID: agm003674907 · Space group: P-6m2 (#187)

Alexandria Database API

Basic Information

Formula
Pr(DyEr)5
Alex-ID
agm003674907
Elements
3
Sites
11
Space group
P-6m2 (#187)
Crystal system
hexagonal
Volume
364.63
ų
Cell a
6.0645
Å
Cell b
6.0645
Å
Cell c
11.4480
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr(DyEr)5
Pr
1.00 · 9.1%
Dy
5.00 · 45.5%
Er
5.00 · 45.5%

Energy & Stability

Energy above hull
0.3300
eV/atom
Formation energy
0.3258
eV/atom
Corrected total energy
-47.0328
eV
Raw total energy
-47.0328
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
18.0304
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C5_44_spg187

Decomposition

Dy5Er4 PrDyEr4 PrDy5

Computed at

2022-04-09 16:15:59.053311

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: agm003674907).

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 agm003674907
data_agm003674907
_cell_length_a     6.06450
_cell_length_b     6.06450
_cell_length_c     11.44804
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       364.63015
_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 0.33333 0.66667 0.00000 1.00000
  Dy1 Dy 0.33618 0.16809 0.50000 1.00000
  Dy2 Dy 0.00000 0.00000 0.26411 1.00000
  Dy3 Dy 0.83191 0.66382 0.50000 1.00000
  Dy4 Dy 0.83191 0.16809 0.50000 1.00000
  Dy5 Dy 0.00000 0.00000 0.73589 1.00000
  Er1 Er 0.66667 0.33333 0.16025 1.00000
  Er2 Er 0.66667 0.33333 0.83975 1.00000
  Er3 Er 0.33333 0.66667 0.32861 1.00000
  Er4 Er 0.33333 0.66667 0.67139 1.00000
  Er5 Er 0.00000 0.00000 0.00000 1.00000
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