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PrYCu10

Alexandria ALEX

Alex-ID: agm005587652 · Space group: Pmmm (#47)

Basic Information

Formula
PrYCu10
Alex-ID
agm005587652
Elements
3
Sites
12
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
184.52
ų
Cell a
4.1078
Å
Cell b
5.1141
Å
Cell c
8.7834
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrYCu10
Pr
1.00 · 8.3%
Y
1.00 · 8.3%
Cu
10.00 · 83.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.1192
eV/atom
Corrected total energy
-54.2773
eV
Raw total energy
-54.2773
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0156
eV
DOS at Fermi level
7.1260
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC10_0_spg47

Decomposition

PrYCu10

Computed at

2023-06-09 05:34:35.711943

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: agm005587652).

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 agm005587652
data_agm005587652
_cell_length_a     4.10779
_cell_length_b     5.11407
_cell_length_c     8.78339
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       184.51743
_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 0.50000 0.50000 1.00000
  Y1 Y 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.00000 0.00000 0.32948 1.00000
  Cu2 Cu 0.00000 0.50000 0.83782 1.00000
  Cu3 Cu 0.00000 0.50000 0.16218 1.00000
  Cu4 Cu 0.00000 0.00000 0.67052 1.00000
  Cu5 Cu 0.50000 0.00000 0.50000 1.00000
  Cu6 Cu 0.50000 0.50000 0.00000 1.00000
  Cu7 Cu 0.50000 0.24736 0.24563 1.00000
  Cu8 Cu 0.50000 0.75264 0.75437 1.00000
  Cu9 Cu 0.50000 0.75264 0.24563 1.00000
  Cu10 Cu 0.50000 0.24736 0.75437 1.00000
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