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Pr3(NdY)2

Alexandria ALEX

Alex-ID: agm017663844 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Pr3(NdY)2
Alex-ID
agm017663844
Elements
3
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
244.61
ų
Cell a
18.3300
Å
Cell b
18.3300
Å
Cell c
18.3300
Å
α angle
168.50
°
β angle
168.50
°
γ angle
16.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3(NdY)2
Pr
3.00 · 42.9%
Nd
2.00 · 28.6%
Y
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0248
eV/atom
Formation energy
0.0188
eV/atom
Corrected total energy
-36.6911
eV
Raw total energy
-36.6911
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.4857
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_318_spg71

Decomposition

Pr3NdY4 Pr3Nd3Y2 Pr

Computed at

2025-04-19 13:50:02

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: agm017663844).

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 agm017663844
data_agm017663844
_cell_length_a     18.32995
_cell_length_b     18.32995
_cell_length_c     18.32995
_cell_angle_alpha  168.50391
_cell_angle_beta   168.50391
_cell_angle_gamma  16.28543
_cell_volume       244.61354
_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 0.21374 0.21374 0.00000 1.00000
  Pr2 Pr 0.78626 0.78626 0.00000 1.00000
  Pr3 Pr 0.50000 0.50000 0.00000 1.00000
  Nd1 Nd 0.07244 0.07244 0.00000 1.00000
  Nd2 Nd 0.92756 0.92756 0.00000 1.00000
  Y1 Y 0.35750 0.35750 0.00000 1.00000
  Y2 Y 0.64250 0.64250 0.00000 1.00000
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