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Pr2DyEr9

Alexandria ALEX

Alex-ID: agm021508783 · Space group: P-31m (#162)

Basic Information

Formula
Pr2DyEr9
Alex-ID
agm021508783
Elements
3
Sites
12
Space group
P-31m (#162)
Crystal system
trigonal
Volume
376.05
ų
Cell a
6.1620
Å
Cell b
6.1620
Å
Cell c
11.4359
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2DyEr9
Pr
2.00 · 16.7%
Dy
1.00 · 8.3%
Er
9.00 · 75.0%

Energy & Stability

Energy above hull
0.0088
eV/atom
Formation energy
0.0050
eV/atom
Corrected total energy
-55.1779
eV
Raw total energy
-55.1779
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0246
eV
DOS at Fermi level
15.3977
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C9_352_spg162

Decomposition

PrDyEr4 Pr2Er7 DyEr15

Computed at

2025-03-07 06:53:30

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: agm021508783).

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 agm021508783
data_agm021508783
_cell_length_a     6.16200
_cell_length_b     6.16200
_cell_length_c     11.43592
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       376.04958
_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
  Pr2 Pr 0.66667 0.33333 0.00000 1.00000
  Dy1 Dy 0.00000 0.00000 0.00000 1.00000
  Er1 Er 0.66667 0.33333 0.50000 1.00000
  Er2 Er 0.33333 0.66667 0.50000 1.00000
  Er3 Er 0.00000 0.00000 0.50000 1.00000
  Er4 Er 0.33213 0.00000 0.25351 1.00000
  Er5 Er 0.33213 0.33213 0.74649 1.00000
  Er6 Er 0.66787 0.00000 0.74649 1.00000
  Er7 Er 0.00000 0.33213 0.25351 1.00000
  Er8 Er 0.66787 0.66787 0.25351 1.00000
  Er9 Er 0.00000 0.66787 0.74649 1.00000
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