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Pr8YSc3

Alexandria ALEX

Alex-ID: agm006010137 · Space group: Immm (#71)

Basic Information

Formula
Pr8YSc3
Alex-ID
agm006010137
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
432.05
ų
Cell a
8.6580
Å
Cell b
8.6580
Å
Cell c
8.6580
Å
α angle
95.82
°
β angle
102.19
°
γ angle
133.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr8YSc3
Pr
8.00 · 66.7%
Y
1.00 · 8.3%
Sc
3.00 · 25.0%

Energy & Stability

Energy above hull
0.4023
eV/atom
Formation energy
0.4011
eV/atom
Corrected total energy
-58.9154
eV
Raw total energy
-58.9154
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
18.0706
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C8_277_spg71

Decomposition

Pr PrY2 Sc

Computed at

2023-09-12 13:18:13

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: agm006010137).

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 agm006010137
data_agm006010137
_cell_length_a     8.65798
_cell_length_b     8.65799
_cell_length_c     8.65798
_cell_angle_alpha  95.82051
_cell_angle_beta   102.19228
_cell_angle_gamma  133.42422
_cell_volume       432.04529
_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 0.51150 0.22237 0.28907 1.00000
  Pr2 Pr 0.48850 0.77757 0.71087 1.00000
  Pr3 Pr 0.06670 0.77763 0.28913 1.00000
  Pr4 Pr 0.93330 0.22243 0.71093 1.00000
  Pr5 Pr 0.16510 0.25254 0.41749 1.00000
  Pr6 Pr 0.83490 0.25239 0.08743 1.00000
  Pr7 Pr 0.16495 0.74746 0.91257 1.00000
  Pr8 Pr 0.83505 0.74761 0.58251 1.00000
  Y1 Y 0.00000 0.00000 0.00000 1.00000
  Sc1 Sc 0.50000 0.78703 0.28703 1.00000
  Sc2 Sc 0.50000 0.21297 0.71297 1.00000
  Sc3 Sc 0.00000 0.50000 0.50000 1.00000
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