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Pr2Dy6Be

Alexandria ALEX

Alex-ID: agm097741550 · Space group: P4/mmm (#123)

Basic Information

Formula
Pr2Dy6Be
Alex-ID
agm097741550
Elements
3
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
282.63
ų
Cell a
5.2612
Å
Cell b
5.2612
Å
Cell c
10.2107
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Dy6Be
Pr
2.00 · 22.2%
Dy
6.00 · 66.7%
Be
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1797
eV/atom
Formation energy
0.1535
eV/atom
Corrected total energy
-39.5352
eV
Raw total energy
-39.5352
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.3800
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_6230_spg6

Decomposition

PrDy5 DyBe13 Pr

Computed at

2025-04-06 18:10:24

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: agm097741550).

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 agm097741550
data_agm097741550
_cell_length_a     5.26116
_cell_length_b     5.26116
_cell_length_c     10.21070
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       282.63032
_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 0.74755 1.00000
  Pr2 Pr 0.50000 0.50000 0.25245 1.00000
  Dy1 Dy 0.00000 0.00000 0.73426 1.00000
  Dy2 Dy 0.00000 0.00000 0.26574 1.00000
  Dy3 Dy 0.50000 0.00000 0.00000 1.00000
  Dy4 Dy 0.50000 0.00000 0.50000 1.00000
  Dy5 Dy 0.00000 0.50000 0.00000 1.00000
  Dy6 Dy 0.00000 0.50000 0.50000 1.00000
  Be1 Be 0.00000 0.00000 0.00000 1.00000
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