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Pr3Y4

Alexandria ALEX

Alex-ID: agm009583295 · Space group: C2/m (#12)

Basic Information

Formula
Pr3Y4
Alex-ID
agm009583295
Elements
2
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
237.41
ų
Cell a
8.1336
Å
Cell b
8.1336
Å
Cell c
8.8792
Å
α angle
68.87
°
β angle
111.13
°
γ angle
154.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3Y4
Pr
3.00 · 42.9%
Y
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0264
eV/atom
Formation energy
0.0186
eV/atom
Corrected total energy
-40.0740
eV
Raw total energy
-40.0740
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.2164
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4_33_spg2

Decomposition

PrY2 Pr

Computed at

2025-06-04 12:29:43

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: agm009583295).

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 agm009583295
data_agm009583295
_cell_length_a     8.13362
_cell_length_b     8.13362
_cell_length_c     8.87918
_cell_angle_alpha  68.87141
_cell_angle_beta   111.12859
_cell_angle_gamma  154.21494
_cell_volume       237.40874
_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 0.00000 0.00000 0.00000 1.00000
  Pr2 Pr 0.85797 0.14203 0.57278 1.00000
  Pr3 Pr 0.14203 0.85797 0.42722 1.00000
  Y1 Y 0.71563 0.28437 0.14225 1.00000
  Y2 Y 0.28437 0.71563 0.85775 1.00000
  Y3 Y 0.42707 0.57293 0.28339 1.00000
  Y4 Y 0.57293 0.42707 0.71661 1.00000
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