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Pr4Dy3Sc

Alexandria ALEX

Alex-ID: agm005995680 · Space group: Immm (#71)

Basic Information

Formula
Pr4Dy3Sc
Alex-ID
agm005995680
Elements
3
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
268.50
ų
Cell a
3.6978
Å
Cell b
5.4944
Å
Cell c
13.6243
Å
α angle
101.63
°
β angle
97.82
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr4Dy3Sc
Pr
4.00 · 50.0%
Sc
1.00 · 12.5%
Dy
3.00 · 37.5%

Energy & Stability

Energy above hull
0.1586
eV/atom
Formation energy
0.1572
eV/atom
Corrected total energy
-38.0211
eV
Raw total energy
-38.0211
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0096
eV
DOS at Fermi level
12.5212
Total magnetisation
0.0006
μB

Additional Information

Prototype ID

AB3C4_369_spg71

Decomposition

Pr PrDy5 Sc

Computed at

2023-10-05 08:35:57.646009

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: agm005995680).

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 agm005995680
data_agm005995680
_cell_length_a     3.69785
_cell_length_b     5.49440
_cell_length_c     13.62434
_cell_angle_alpha  101.63283
_cell_angle_beta   97.82271
_cell_angle_gamma  89.99999
_cell_volume       268.49577
_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 0.40423 0.40512 0.81024 1.00000
  Pr2 Pr 0.59577 0.59488 0.18976 1.00000
  Pr3 Pr 0.71743 0.71917 0.43833 1.00000
  Pr4 Pr 0.28257 0.28083 0.56167 1.00000
  Sc1 Sc 0.00000 0.50000 0.00000 1.00000
  Dy1 Dy 0.50000 0.00000 0.00000 1.00000
  Dy2 Dy 0.13859 0.13848 0.27696 1.00000
  Dy3 Dy 0.86141 0.86152 0.72304 1.00000
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