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Pr10Nd4Y

Alexandria ALEX

Alex-ID: agm005996880 · Space group: I4/m (#87)

Basic Information

Formula
Pr10Nd4Y
Alex-ID
agm005996880
Elements
3
Sites
15
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
626.13
ų
Cell a
7.9300
Å
Cell b
9.7303
Å
Cell c
9.7303
Å
α angle
80.44
°
β angle
65.95
°
γ angle
65.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr10Nd4Y
Pr
10.00 · 66.7%
Nd
4.00 · 26.7%
Y
1.00 · 6.7%

Energy & Stability

Energy above hull
0.7038
eV/atom
Formation energy
0.7021
eV/atom
Corrected total energy
-62.8601
eV
Raw total energy
-62.8601
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
27.9157
Total magnetisation
0.0007
μB

Additional Information

Prototype ID

AB4C10_7_spg87

Decomposition

PrNd2 Pr3Nd3Y2 Pr

Computed at

2023-08-08 20:04:15.037579

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: agm005996880).

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 agm005996880
data_agm005996880
_cell_length_a     7.92996
_cell_length_b     9.73026
_cell_length_c     9.73026
_cell_angle_alpha  80.44191
_cell_angle_beta   65.95279
_cell_angle_gamma  65.95279
_cell_volume       626.12504
_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 0.25000 0.50000 0.50000 1.00000
  Pr2 Pr 0.65151 0.29891 0.89937 1.00000
  Pr3 Pr 0.04958 0.10063 0.29891 1.00000
  Pr4 Pr 0.44913 0.89937 0.70109 1.00000
  Pr5 Pr 0.84979 0.70109 0.10063 1.00000
  Pr6 Pr 0.34849 0.70109 0.10063 1.00000
  Pr7 Pr 0.75000 0.50000 0.50000 1.00000
  Pr8 Pr 0.15021 0.29891 0.89937 1.00000
  Pr9 Pr 0.55087 0.10063 0.29891 1.00000
  Pr10 Pr 0.95042 0.89937 0.70109 1.00000
  Nd1 Nd 0.39955 0.80102 0.39987 1.00000
  Nd2 Nd 0.79943 0.60013 0.80102 1.00000
  Nd3 Nd 0.20057 0.39987 0.19898 1.00000
  Nd4 Nd 0.60045 0.19898 0.60013 1.00000
  Y1 Y 0.00000 0.00000 0.00000 1.00000
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