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Pr3DySc

Alexandria ALEX

Alex-ID: agm003706293 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
Pr3DySc
Alex-ID
agm003706293
Elements
3
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
658.97
ų
Cell a
9.0025
Å
Cell b
8.9315
Å
Cell c
8.9315
Å
α angle
113.39
°
β angle
89.31
°
γ angle
89.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3DySc
Pr
12.00 · 60.0%
Dy
4.00 · 20.0%
Sc
4.00 · 20.0%

Energy & Stability

Energy above hull
0.1465
eV/atom
Formation energy
0.1457
eV/atom
Corrected total energy
-98.2347
eV
Raw total energy
-98.2347
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0166
eV
DOS at Fermi level
24.2621
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

ABC3_6603_spg15

Decomposition

Pr PrDy5 Sc

Computed at

2022-04-17 18:26:07.958087

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: agm003706293).

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 agm003706293
data_agm003706293
_cell_length_a     9.00249
_cell_length_b     8.93155
_cell_length_c     8.93155
_cell_angle_alpha  113.39131
_cell_angle_beta   89.31454
_cell_angle_gamma  89.31454
_cell_volume       658.97392
_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 0.59032 0.78745 0.06765 1.00000
  Pr2 Pr 0.90968 0.93235 0.21255 1.00000
  Pr3 Pr 0.40968 0.21255 0.93235 1.00000
  Pr4 Pr 0.09032 0.06765 0.78745 1.00000
  Pr5 Pr 0.81541 0.46417 0.03986 1.00000
  Pr6 Pr 0.68459 0.96014 0.53583 1.00000
  Pr7 Pr 0.18459 0.53583 0.96014 1.00000
  Pr8 Pr 0.31541 0.03986 0.46417 1.00000
  Pr9 Pr 0.58319 0.42704 0.71962 1.00000
  Pr10 Pr 0.91681 0.28038 0.57296 1.00000
  Pr11 Pr 0.41681 0.57296 0.28038 1.00000
  Pr12 Pr 0.08319 0.71962 0.42704 1.00000
  Dy1 Dy 0.92766 0.70461 0.79205 1.00000
  Dy2 Dy 0.57234 0.20795 0.29539 1.00000
  Dy3 Dy 0.07234 0.29539 0.20795 1.00000
  Dy4 Dy 0.42766 0.79205 0.70461 1.00000
  Sc1 Sc 0.25000 0.93394 0.06606 1.00000
  Sc2 Sc 0.75000 0.06606 0.93394 1.00000
  Sc3 Sc 0.25000 0.43970 0.56030 1.00000
  Sc4 Sc 0.75000 0.56030 0.43970 1.00000
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