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Pr3Nd4Y5

Alexandria ALEX

Alex-ID: agm005693971 · Space group: P-1 (#2)

Basic Information

Formula
Pr3Nd4Y5
Alex-ID
agm005693971
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
410.13
ų
Cell a
7.2845
Å
Cell b
8.9223
Å
Cell c
9.6306
Å
α angle
90.11
°
β angle
40.94
°
γ angle
90.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3Nd4Y5
Pr
3.00 · 25.0%
Nd
4.00 · 33.3%
Y
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0232
eV/atom
Formation energy
0.0156
eV/atom
Corrected total energy
-65.5699
eV
Raw total energy
-65.5699
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0115
eV
DOS at Fermi level
17.1195
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C5_119_spg2

Decomposition

Pr(NdY3)2 PrNd3Y4 Pr3Nd3Y2

Computed at

2023-06-29 13:46:26.785142

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: agm005693971).

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 agm005693971
data_agm005693971
_cell_length_a     7.28447
_cell_length_b     8.92234
_cell_length_c     9.63065
_cell_angle_alpha  90.10765
_cell_angle_beta   40.93712
_cell_angle_gamma  90.05161
_cell_volume       410.13362
_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 0.41706 0.83187 0.33224 1.00000
  Pr2 Pr 0.00000 0.50000 0.50000 1.00000
  Pr3 Pr 0.58294 0.16813 0.66776 1.00000
  Nd1 Nd 0.08205 0.16821 0.66826 1.00000
  Nd2 Nd 0.16920 0.83243 0.83107 1.00000
  Nd3 Nd 0.83080 0.16757 0.16893 1.00000
  Nd4 Nd 0.91795 0.83179 0.33174 1.00000
  Y1 Y 0.66662 0.83108 0.83342 1.00000
  Y2 Y 0.50000 0.50000 0.50000 1.00000
  Y3 Y 0.25009 0.50007 0.00061 1.00000
  Y4 Y 0.74991 0.49993 0.99939 1.00000
  Y5 Y 0.33338 0.16892 0.16658 1.00000
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