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Pr4Y7Sc

Alexandria ALEX

Alex-ID: agm003665136 · Space group: C2/m (#12)

Basic Information

Formula
Pr4Y7Sc
Alex-ID
agm003665136
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
400.48
ų
Cell a
5.3783
Å
Cell b
13.3672
Å
Cell c
6.3853
Å
α angle
94.79
°
β angle
65.09
°
γ angle
78.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr4Y7Sc
Pr
4.00 · 33.3%
Y
7.00 · 58.3%
Sc
1.00 · 8.3%

Energy & Stability

Energy above hull
0.1895
eV/atom
Formation energy
0.1815
eV/atom
Corrected total energy
-68.5311
eV
Raw total energy
-68.5311
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
17.2957
Total magnetisation
0.3526
μB

Additional Information

Prototype ID

AB4C7_103_spg12

Decomposition

Pr PrY2 Sc

Computed at

2022-04-20 14:56:31.453961

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: agm003665136).

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 agm003665136
data_agm003665136
_cell_length_a     5.37833
_cell_length_b     13.36721
_cell_length_c     6.38531
_cell_angle_alpha  94.78612
_cell_angle_beta   65.09287
_cell_angle_gamma  78.39425
_cell_volume       400.48006
_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 0.74597 0.21595 0.29212 1.00000
  Pr2 Pr 0.25403 0.78405 0.70788 1.00000
  Pr3 Pr 0.58291 0.73821 0.09598 1.00000
  Pr4 Pr 0.41709 0.26179 0.90402 1.00000
  Y1 Y 0.83359 0.90069 0.43214 1.00000
  Y2 Y 0.16641 0.09931 0.56786 1.00000
  Y3 Y 0.95903 0.62906 0.45287 1.00000
  Y4 Y 0.04097 0.37094 0.54713 1.00000
  Y5 Y 0.32778 0.53467 0.80977 1.00000
  Y6 Y 0.50000 0.00000 0.00000 1.00000
  Y7 Y 0.67222 0.46533 0.19023 1.00000
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
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