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Pr7Dy2

Alexandria ALEX

Alex-ID: agm009535409 · Space group: P-1 (#2)

Basic Information

Formula
Pr7Dy2
Alex-ID
agm009535409
Elements
2
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
316.49
ų
Cell a
6.3762
Å
Cell b
6.3597
Å
Cell c
8.2280
Å
α angle
82.52
°
β angle
75.10
°
γ angle
80.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr7Dy2
Pr
7.00 · 77.8%
Dy
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0210
eV/atom
Formation energy
0.0202
eV/atom
Corrected total energy
-42.5137
eV
Raw total energy
-42.5137
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.5626
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B7_54_spg162

Decomposition

PrDy5 Pr

Computed at

2024-05-10 13:28:05.255552

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: agm009535409).

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 agm009535409
data_agm009535409
_cell_length_a     6.37619
_cell_length_b     6.35973
_cell_length_c     8.22802
_cell_angle_alpha  82.52445
_cell_angle_beta   75.10420
_cell_angle_gamma  80.27227
_cell_volume       316.48640
_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 0.11157 0.22499 0.55458 1.00000
  Pr2 Pr 0.88843 0.77501 0.44542 1.00000
  Pr3 Pr 0.55722 0.11183 0.78010 1.00000
  Pr4 Pr 0.44278 0.88817 0.21990 1.00000
  Pr5 Pr 0.00000 0.00000 0.00000 1.00000
  Pr6 Pr 0.66709 0.33447 0.32895 1.00000
  Pr7 Pr 0.33291 0.66553 0.67105 1.00000
  Dy1 Dy 0.22236 0.44561 0.10871 1.00000
  Dy2 Dy 0.77764 0.55439 0.89129 1.00000
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