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Pr8Nd5Y

Alexandria ALEX

Alex-ID: agm014045595 · Space group: P1 (#1)

Basic Information

Formula
Pr8Nd5Y
Alex-ID
agm014045595
Elements
3
Sites
14
Space group
P1 (#1)
Crystal system
triclinic
Volume
499.82
ų
Cell a
7.3849
Å
Cell b
8.2641
Å
Cell c
9.0582
Å
α angle
111.37
°
β angle
89.95
°
γ angle
102.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr8Nd5Y
Pr
8.00 · 57.1%
Nd
5.00 · 35.7%
Y
1.00 · 7.1%

Energy & Stability

Energy above hull
0.0172
eV/atom
Formation energy
0.0154
eV/atom
Corrected total energy
-68.3808
eV
Raw total energy
-68.3808
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0153
eV
DOS at Fermi level
22.7846
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C8_133_spg1

Decomposition

PrNd2 Pr3Nd3Y2 Pr

Computed at

2025-02-03 10:21:13

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: agm014045595).

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 agm014045595
data_agm014045595
_cell_length_a     7.38486
_cell_length_b     8.26414
_cell_length_c     9.05820
_cell_angle_alpha  111.36829
_cell_angle_beta   89.94595
_cell_angle_gamma  102.91267
_cell_volume       499.82043
_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 0.01865 0.32172 0.87498 1.00000
  Pr2 Pr 0.37478 0.75096 0.01802 1.00000
  Pr3 Pr 0.58835 0.60636 0.30367 1.00000
  Pr4 Pr 0.09022 0.60682 0.30472 1.00000
  Pr5 Pr 0.80367 0.46428 0.58935 1.00000
  Pr6 Pr 0.94786 0.03706 0.44700 1.00000
  Pr7 Pr 0.65959 0.89171 0.73124 1.00000
  Pr8 Pr 0.51673 0.32108 0.87396 1.00000
  Nd1 Nd 0.87572 0.75057 0.01781 1.00000
  Nd2 Nd 0.73163 0.17839 0.16103 1.00000
  Nd3 Nd 0.23219 0.17822 0.16084 1.00000
  Nd4 Nd 0.44583 0.03734 0.44719 1.00000
  Nd5 Nd 0.16128 0.89149 0.73117 1.00000
  Y1 Y 0.30350 0.46401 0.58902 1.00000
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