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Pr4NdY10

Alexandria ALEX

Alex-ID: agm005996884 · Space group: I4/m (#87)

Basic Information

Formula
Pr4NdY10
Alex-ID
agm005996884
Elements
3
Sites
15
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
519.01
ų
Cell a
10.7320
Å
Cell b
8.7838
Å
Cell c
8.7838
Å
α angle
68.09
°
β angle
52.35
°
γ angle
52.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr4NdY10
Pr
4.00 · 26.7%
Nd
1.00 · 6.7%
Y
10.00 · 66.7%

Energy & Stability

Energy above hull
0.3503
eV/atom
Formation energy
0.3406
eV/atom
Corrected total energy
-83.4293
eV
Raw total energy
-83.4293
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
24.4766
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C10_62_spg87

Decomposition

Pr2NdY6 PrY2

Computed at

2023-08-08 20:05:51.477558

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: agm005996884).

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 agm005996884
data_agm005996884
_cell_length_a     10.73204
_cell_length_b     8.78379
_cell_length_c     8.78379
_cell_angle_alpha  68.08693
_cell_angle_beta   52.34535
_cell_angle_gamma  52.34536
_cell_volume       519.00953
_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 0.33419 0.73194 0.59968 1.00000
  Pr2 Pr 0.93387 0.40032 0.73194 1.00000
  Pr3 Pr 0.06613 0.59968 0.26806 1.00000
  Pr4 Pr 0.66581 0.26806 0.40032 1.00000
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
  Y1 Y 0.25000 0.50000 0.50000 1.00000
  Y2 Y 0.54499 0.32371 0.90608 1.00000
  Y3 Y 0.13130 0.09392 0.32371 1.00000
  Y4 Y 0.54893 0.90608 0.67629 1.00000
  Y5 Y 0.77478 0.67629 0.09392 1.00000
  Y6 Y 0.45501 0.67629 0.09392 1.00000
  Y7 Y 0.75000 0.50000 0.50000 1.00000
  Y8 Y 0.22522 0.32371 0.90608 1.00000
  Y9 Y 0.45107 0.09392 0.32371 1.00000
  Y10 Y 0.86870 0.90608 0.67629 1.00000
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