Navigation

HEAS Data Platform · Materials Science Database

Pr3Nd8Y

Alexandria ALEX

Alex-ID: agm017677670 · Space group: P1 (#1)

Basic Information

Formula
Pr3Nd8Y
Alex-ID
agm017677670
Elements
3
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
424.12
ų
Cell a
6.3723
Å
Cell b
6.3859
Å
Cell c
11.0587
Å
α angle
73.21
°
β angle
84.50
°
γ angle
80.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3Nd8Y
Pr
3.00 · 25.0%
Nd
8.00 · 66.7%
Y
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0183
eV/atom
Formation energy
0.0162
eV/atom
Corrected total energy
-58.7993
eV
Raw total energy
-58.7993
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0048
eV
DOS at Fermi level
19.3379
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C8_412_spg1

Decomposition

PrNd2 Pr3Nd3Y2 Nd

Computed at

2025-03-07 22:09:33

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: agm017677670).

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 agm017677670
data_agm017677670
_cell_length_a     6.37227
_cell_length_b     6.38591
_cell_length_c     11.05872
_cell_angle_alpha  73.20751
_cell_angle_beta   84.49918
_cell_angle_gamma  80.29425
_cell_volume       424.12262
_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 0.37313 0.45586 0.29198 1.00000
  Pr2 Pr 0.37151 0.12128 0.62477 1.00000
  Pr3 Pr 0.62273 0.53908 0.70766 1.00000
  Nd1 Nd 0.62255 0.20471 0.04309 1.00000
  Nd2 Nd 0.87317 0.62335 0.12589 1.00000
  Nd3 Nd 0.12252 0.03894 0.20943 1.00000
  Nd4 Nd 0.12199 0.70703 0.54059 1.00000
  Nd5 Nd 0.87210 0.28942 0.45803 1.00000
  Nd6 Nd 0.87217 0.95490 0.79207 1.00000
  Nd7 Nd 0.37263 0.78879 0.95937 1.00000
  Nd8 Nd 0.12218 0.37203 0.87574 1.00000
  Y1 Y 0.62301 0.87257 0.37482 1.00000
Get direct link