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Pr2Nd8Y

Alexandria ALEX

Alex-ID: agm013671706 · Space group: P-1 (#2)

Basic Information

Formula
Pr2Nd8Y
Alex-ID
agm013671706
Elements
3
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
387.72
ų
Cell a
6.3771
Å
Cell b
6.3734
Å
Cell c
9.7415
Å
α angle
96.26
°
β angle
90.03
°
γ angle
99.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Nd8Y
Pr
2.00 · 18.2%
Nd
8.00 · 72.7%
Y
1.00 · 9.1%

Energy & Stability

Energy above hull
0.0189
eV/atom
Formation energy
0.0166
eV/atom
Corrected total energy
-54.0270
eV
Raw total energy
-54.0270
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.8666
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_259_spg8

Decomposition

PrNd2 Pr3Nd3Y2 Nd

Computed at

2025-03-24 13:26:50

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: agm013671706).

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 agm013671706
data_agm013671706
_cell_length_a     6.37714
_cell_length_b     6.37339
_cell_length_c     9.74149
_cell_angle_alpha  96.25699
_cell_angle_beta   90.03474
_cell_angle_gamma  99.83523
_cell_volume       387.71567
_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 0.36305 0.18219 0.72836 1.00000
  Pr2 Pr 0.63695 0.81781 0.27164 1.00000
  Nd1 Nd 0.27225 0.63642 0.54549 1.00000
  Nd2 Nd 0.81841 0.90912 0.63748 1.00000
  Nd3 Nd 0.54543 0.27191 0.09040 1.00000
  Nd4 Nd 0.45457 0.72809 0.90960 1.00000
  Nd5 Nd 0.18159 0.09088 0.36252 1.00000
  Nd6 Nd 0.72775 0.36358 0.45451 1.00000
  Nd7 Nd 0.09066 0.54421 0.18073 1.00000
  Nd8 Nd 0.90934 0.45579 0.81927 1.00000
  Y1 Y 0.00000 0.00000 0.00000 1.00000
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