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Pr(Y3Ni)2

Alexandria ALEX

Alex-ID: agm005697528 · Space group: Immm (#71)

Basic Information

Formula
Pr(Y3Ni)2
Alex-ID
agm005697528
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
492.85
ų
Cell a
8.6382
Å
Cell b
8.6382
Å
Cell c
8.6382
Å
α angle
107.20
°
β angle
106.50
°
γ angle
114.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr(Y3Ni)2
Pr
2.00 · 11.1%
Y
12.00 · 66.7%
Ni
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0986
eV/atom
Formation energy
-0.1152
eV/atom
Corrected total energy
-112.3336
eV
Raw total energy
-112.3336
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0080
eV
DOS at Fermi level
26.0377
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

AB2C6_798_spg71

Decomposition

Y3Ni Pr

Computed at

2023-07-08 22:41:48.802079

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: agm005697528).

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 agm005697528
data_agm005697528
_cell_length_a     8.63818
_cell_length_b     8.63818
_cell_length_c     8.63818
_cell_angle_alpha  107.19898
_cell_angle_beta   106.49669
_cell_angle_gamma  114.85662
_cell_volume       492.85047
_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
  Pr2 Pr 0.00000 0.00000 0.00000 1.00000
  Y1 Y 0.49736 0.30531 0.19205 1.00000
  Y2 Y 0.50264 0.69469 0.80795 1.00000
  Y3 Y 0.88674 0.69469 0.19205 1.00000
  Y4 Y 0.11326 0.30531 0.80795 1.00000
  Y5 Y 0.22150 0.77986 0.00136 1.00000
  Y6 Y 0.77850 0.22014 0.99864 1.00000
  Y7 Y 0.77850 0.77986 0.55836 1.00000
  Y8 Y 0.22150 0.22014 0.44164 1.00000
  Y9 Y 0.30299 0.99219 0.68919 1.00000
  Y10 Y 0.69701 0.00781 0.31081 1.00000
  Y11 Y 0.69701 0.38620 0.68919 1.00000
  Y12 Y 0.30299 0.61380 0.31081 1.00000
  Ni1 Ni 0.50000 0.38160 0.88160 1.00000
  Ni2 Ni 0.50000 0.61840 0.11840 1.00000
  Ni3 Ni 0.37727 1.00000 0.37727 1.00000
  Ni4 Ni 0.62273 0.00000 0.62273 1.00000
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