Navigation

HEAS Data Platform · Materials Science Database

PrY2Cu

Alexandria ALEX

Alex-ID: agm005759166 · Space group: Pnma (#62)

Basic Information

Formula
PrY2Cu
Alex-ID
agm005759166
Elements
3
Sites
16
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
454.41
ų
Cell a
6.5616
Å
Cell b
6.9080
Å
Cell c
10.0250
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrY2Cu
Pr
4.00 · 25.0%
Y
8.00 · 50.0%
Cu
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0462
eV/atom
Formation energy
-0.0724
eV/atom
Corrected total energy
-88.6387
eV
Raw total energy
-88.6387
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0358
eV
DOS at Fermi level
20.7121
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_6950_spg62

Decomposition

PrY2 YCu Pr

Computed at

2023-07-12 00:32:55.936469

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: agm005759166).

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 agm005759166
data_agm005759166
_cell_length_a     6.56157
_cell_length_b     6.90798
_cell_length_c     10.02500
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       454.40521
_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 0.63818 0.50883 0.25000 1.00000
  Pr2 Pr 0.86182 0.00883 0.25000 1.00000
  Pr3 Pr 0.36182 0.49117 0.75000 1.00000
  Pr4 Pr 0.13818 0.99117 0.75000 1.00000
  Y1 Y 0.17864 0.68120 0.05830 1.00000
  Y2 Y 0.32136 0.18120 0.44170 1.00000
  Y3 Y 0.82136 0.31880 0.55830 1.00000
  Y4 Y 0.67864 0.81880 0.94170 1.00000
  Y5 Y 0.82136 0.31880 0.94170 1.00000
  Y6 Y 0.67864 0.81880 0.55830 1.00000
  Y7 Y 0.17864 0.68120 0.44170 1.00000
  Y8 Y 0.32136 0.18120 0.05830 1.00000
  Cu1 Cu 0.07282 0.39275 0.25000 1.00000
  Cu2 Cu 0.42718 0.89275 0.25000 1.00000
  Cu3 Cu 0.92718 0.60725 0.75000 1.00000
  Cu4 Cu 0.57282 0.10725 0.75000 1.00000
Get direct link