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Pr2Dy3Y8

Alexandria ALEX

Alex-ID: agm005604238 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula
Pr2Dy3Y8
Alex-ID
agm005604238
Elements
3
Sites
26
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
866.81
ų
Cell a
3.5303
Å
Cell b
11.7952
Å
Cell c
20.8165
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Dy3Y8
Pr
4.00 · 15.4%
Dy
6.00 · 23.1%
Y
16.00 · 61.5%

Energy & Stability

Energy above hull
0.1543
eV/atom
Formation energy
0.1482
eV/atom
Corrected total energy
-146.3151
eV
Raw total energy
-146.3151
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
40.2841
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C8_471_spg55

Decomposition

Dy5Y Pr2DyY6 DyY5

Computed at

2023-06-16 18:08:40.611035

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: agm005604238).

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 agm005604238
data_agm005604238
_cell_length_a     3.53029
_cell_length_b     11.79520
_cell_length_c     20.81654
_cell_angle_alpha  90.00022
_cell_angle_beta   90.00030
_cell_angle_gamma  90.00000
_cell_volume       866.81108
_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 0.82102 0.09916 1.00000
  Pr2 Pr 0.50000 0.17898 0.90084 1.00000
  Pr3 Pr 0.50000 0.32101 0.40085 1.00000
  Pr4 Pr 0.50000 0.67899 0.59915 1.00000
  Dy1 Dy 0.00000 0.00000 0.00000 1.00000
  Dy2 Dy 0.00000 0.50000 0.50000 1.00000
  Dy3 Dy 0.00000 0.64472 0.20118 1.00000
  Dy4 Dy 1.00000 0.35528 0.79882 1.00000
  Dy5 Dy 1.00000 0.14472 0.29883 1.00000
  Dy6 Dy 0.00000 0.85528 0.70117 1.00000
  Y1 Y 0.00000 0.70810 0.94675 1.00000
  Y2 Y 1.00000 0.29190 0.05325 1.00000
  Y3 Y 1.00000 0.20810 0.55326 1.00000
  Y4 Y 0.00000 0.79190 0.44674 1.00000
  Y5 Y 0.00000 0.05498 0.15888 1.00000
  Y6 Y 1.00000 0.94502 0.84112 1.00000
  Y7 Y 1.00000 0.55496 0.34112 1.00000
  Y8 Y 0.00000 0.44504 0.65888 1.00000
  Y9 Y 0.50000 0.87093 0.28667 1.00000
  Y10 Y 0.50000 0.12907 0.71333 1.00000
  Y11 Y 0.50000 0.37092 0.21333 1.00000
  Y12 Y 0.50000 0.62908 0.78667 1.00000
  Y13 Y 0.50000 0.54549 0.07158 1.00000
  Y14 Y 0.50000 0.45451 0.92842 1.00000
  Y15 Y 0.50000 0.04549 0.42842 1.00000
  Y16 Y 0.50000 0.95451 0.57158 1.00000
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