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PrYCu4

Alexandria ALEX

Alex-ID: agm005759830 · Space group: Imm2 (#44)

Basic Information

Formula
PrYCu4
Alex-ID
agm005759830
Elements
3
Sites
6
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
113.42
ų
Cell a
4.3320
Å
Cell b
5.5597
Å
Cell c
5.5597
Å
α angle
78.65
°
β angle
67.07
°
γ angle
67.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrYCu4
Pr
1.00 · 16.7%
Y
1.00 · 16.7%
Cu
4.00 · 66.7%

Energy & Stability

Energy above hull
0.0081
eV/atom
Formation energy
-0.1819
eV/atom
Corrected total energy
-28.9782
eV
Raw total energy
-28.9782
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0288
eV
DOS at Fermi level
3.3665
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1388_spg71

Decomposition

PrCu2 YCu2

Computed at

2023-07-28 03:43:31.647481

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: agm005759830).

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 agm005759830
data_agm005759830
_cell_length_a     4.33200
_cell_length_b     5.55972
_cell_length_c     5.55972
_cell_angle_alpha  78.64870
_cell_angle_beta   67.07115
_cell_angle_gamma  67.07116
_cell_volume       113.42000
_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 0.45773 0.04227 0.04227 1.00000
  Y1 Y 0.53738 0.46262 0.46262 1.00000
  Cu1 Cu 0.16608 0.63007 0.03778 1.00000
  Cu2 Cu 0.83637 0.85953 0.46773 1.00000
  Cu3 Cu 0.83637 0.46773 0.85953 1.00000
  Cu4 Cu 0.16608 0.03778 0.63007 1.00000
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