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Pr3DySc8

Alexandria ALEX

Alex-ID: agm012837863 · Space group: P1 (#1)

Basic Information

Formula
Pr3DySc8
Alex-ID
agm012837863
Elements
3
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
334.62
ų
Cell a
6.2640
Å
Cell b
8.0936
Å
Cell c
8.0184
Å
α angle
102.69
°
β angle
109.68
°
γ angle
109.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3DySc8
Pr
3.00 · 25.0%
Dy
1.00 · 8.3%
Sc
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0557
eV/atom
Formation energy
0.0554
eV/atom
Corrected total energy
-68.9428
eV
Raw total energy
-68.9428
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0081
eV
DOS at Fermi level
19.7892
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB3C8_585_spg1

Decomposition

Pr PrDy5 Sc

Computed at

2024-07-06 01:18:36.167220

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: agm012837863).

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 agm012837863
data_agm012837863
_cell_length_a     6.26404
_cell_length_b     8.09359
_cell_length_c     8.01844
_cell_angle_alpha  102.68829
_cell_angle_beta   109.68422
_cell_angle_gamma  109.49429
_cell_volume       334.62424
_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 0.74904 0.58462 0.24143 1.00000
  Pr2 Pr 0.26264 0.08166 0.42704 1.00000
  Pr3 Pr 0.23888 0.40729 0.75250 1.00000
  Dy1 Dy 0.73669 0.91446 0.57105 1.00000
  Sc1 Sc 0.25530 0.81417 0.69536 1.00000
  Sc2 Sc 0.24135 0.13479 0.01382 1.00000
  Sc3 Sc 0.24179 0.47736 0.34106 1.00000
  Sc4 Sc 0.24702 0.74743 0.08247 1.00000
  Sc5 Sc 0.75096 0.24900 0.91340 1.00000
  Sc6 Sc 0.75592 0.52403 0.65518 1.00000
  Sc7 Sc 0.73957 0.18001 0.29900 1.00000
  Sc8 Sc 0.74880 0.85830 0.97737 1.00000
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