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Pr(DyY2)3

Alexandria ALEX

Alex-ID: agm005966473 · Space group: Cmc2_1 (#36)

Alexandria Database API

Basic Information

Formula
Pr(DyY2)3
Alex-ID
agm005966473
Elements
3
Sites
20
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
654.57
ų
Cell a
6.4252
Å
Cell b
11.5831
Å
Cell c
11.5831
Å
α angle
130.60
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr(DyY2)3
Pr
2.00 · 10.0%
Dy
6.00 · 30.0%
Y
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1204
eV/atom
Formation energy
0.1151
eV/atom
Corrected total energy
-112.4442
eV
Raw total energy
-112.4442
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0257
eV
DOS at Fermi level
29.3979
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB3C6_276_spg36

Decomposition

Dy5Y Pr2DyY6 DyY5

Computed at

2023-09-23 10:28:59

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: agm005966473).

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 agm005966473
data_agm005966473
_cell_length_a     6.42524
_cell_length_b     11.58310
_cell_length_c     11.58310
_cell_angle_alpha  130.59696
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       654.56856
_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 0.01105 0.16219 0.83781 1.00000
  Pr2 Pr 0.51105 0.83781 0.16219 1.00000
  Dy1 Dy 0.48510 0.95720 0.70330 1.00000
  Dy2 Dy 0.98510 0.70330 0.95720 1.00000
  Dy3 Dy 0.09758 0.41834 0.58166 1.00000
  Dy4 Dy 0.59758 0.58166 0.41834 1.00000
  Dy5 Dy 0.98510 0.04280 0.29670 1.00000
  Dy6 Dy 0.48510 0.29670 0.04280 1.00000
  Y1 Y 0.07125 0.73872 0.62118 1.00000
  Y2 Y 0.57125 0.62118 0.73872 1.00000
  Y3 Y 0.33055 0.45799 0.89412 1.00000
  Y4 Y 0.83055 0.89412 0.45799 1.00000
  Y5 Y 0.31284 0.98517 0.01483 1.00000
  Y6 Y 0.79007 0.30174 0.69826 1.00000
  Y7 Y 0.29007 0.69826 0.30174 1.00000
  Y8 Y 0.81284 0.01483 0.98517 1.00000
  Y9 Y 0.33055 0.10588 0.54201 1.00000
  Y10 Y 0.83055 0.54201 0.10588 1.00000
  Y11 Y 0.07125 0.37882 0.26128 1.00000
  Y12 Y 0.57125 0.26128 0.37882 1.00000
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