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Pr(YSc)3

Alexandria ALEX

Alex-ID: agm005979413 · Space group: R-3 (#148)

Basic Information

Formula
Pr(YSc)3
Alex-ID
agm005979413
Elements
3
Sites
14
Space group
R-3 (#148)
Crystal system
trigonal
Volume
428.79
ų
Cell a
8.5263
Å
Cell b
8.5263
Å
Cell c
8.5263
Å
α angle
59.05
°
β angle
59.05
°
γ angle
59.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr(YSc)3
Pr
2.00 · 14.3%
Y
6.00 · 42.9%
Sc
6.00 · 42.9%

Energy & Stability

Energy above hull
0.1836
eV/atom
Formation energy
0.1789
eV/atom
Corrected total energy
-83.8306
eV
Raw total energy
-83.8306
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0112
eV
DOS at Fermi level
25.0959
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_323_spg148

Decomposition

Pr2Y7 PrY2 Sc

Computed at

2023-08-06 16:00:04.226834

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: agm005979413).

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 agm005979413
data_agm005979413
_cell_length_a     8.52635
_cell_length_b     8.52635
_cell_length_c     8.52635
_cell_angle_alpha  59.04827
_cell_angle_beta   59.04827
_cell_angle_gamma  59.04827
_cell_volume       428.79012
_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 0.34991 0.34991 0.34991 1.00000
  Pr2 Pr 0.65009 0.65009 0.65009 1.00000
  Y1 Y 0.72348 0.56871 0.06600 1.00000
  Y2 Y 0.06600 0.72348 0.56871 1.00000
  Y3 Y 0.56871 0.06600 0.72348 1.00000
  Y4 Y 0.43129 0.93400 0.27652 1.00000
  Y5 Y 0.93400 0.27652 0.43129 1.00000
  Y6 Y 0.27652 0.43129 0.93400 1.00000
  Sc1 Sc 0.72533 0.16690 0.93672 1.00000
  Sc2 Sc 0.16690 0.93672 0.72533 1.00000
  Sc3 Sc 0.93672 0.72533 0.16690 1.00000
  Sc4 Sc 0.06328 0.27467 0.83310 1.00000
  Sc5 Sc 0.83310 0.06328 0.27467 1.00000
  Sc6 Sc 0.27467 0.83310 0.06328 1.00000
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