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PrY(Co3Ni2)2

Alexandria ALEX

Alex-ID: agm005289253 · Space group: Pmmm (#47)

Alexandria Database API

Basic Information

Formula
PrY(Co3Ni2)2
Alex-ID
agm005289253
Elements
4
Sites
12
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
169.31
ų
Cell a
3.9438
Å
Cell b
5.0434
Å
Cell c
8.5121
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrY(Co3Ni2)2
Pr
1.00 · 8.3%
Y
1.00 · 8.3%
Co
6.00 · 50.0%
Ni
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0747
eV/atom
Formation energy
-0.1121
eV/atom
Corrected total energy
-78.4708
eV
Raw total energy
-78.4708
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0053
eV
DOS at Fermi level
18.0158
Total magnetisation
10.0439
μB

Additional Information

Prototype ID

ABC4D6_37_spg47

Decomposition

YNi3 Y2Co17 Pr3Ni4 Co

Computed at

2023-04-21 13:27:34.995445

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: agm005289253).

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 agm005289253
data_agm005289253
_cell_length_a     3.94381
_cell_length_b     5.04337
_cell_length_c     8.51209
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       169.30605
_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 0.00000 1.00000
  Y1 Y 0.00000 0.00000 0.50000 1.00000
  Co1 Co 0.00000 0.50000 0.34692 1.00000
  Co2 Co 0.00000 0.00000 0.83806 1.00000
  Co3 Co 0.00000 0.00000 0.16194 1.00000
  Co4 Co 0.00000 0.50000 0.65308 1.00000
  Co5 Co 0.50000 0.50000 0.50000 1.00000
  Co6 Co 0.50000 0.00000 0.00000 1.00000
  Ni1 Ni 0.50000 0.75326 0.25454 1.00000
  Ni2 Ni 0.50000 0.24674 0.74546 1.00000
  Ni3 Ni 0.50000 0.24674 0.25454 1.00000
  Ni4 Ni 0.50000 0.75326 0.74546 1.00000
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