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Pr10Nd

Alexandria ALEX

Alex-ID: agm045238016 · Space group: C2/m (#12)

Basic Information

Formula
Pr10Nd
Alex-ID
agm045238016
Elements
2
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
399.38
ų
Cell a
9.8172
Å
Cell b
9.8172
Å
Cell c
8.3505
Å
α angle
75.19
°
β angle
104.81
°
γ angle
149.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr10Nd
Pr
10.00 · 90.9%
Nd
1.00 · 9.1%

Energy & Stability

Energy above hull
0.0190
eV/atom
Formation energy
0.0189
eV/atom
Corrected total energy
-52.4034
eV
Raw total energy
-52.4034
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
19.0740
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB10_21_spg2

Decomposition

PrNd2 Pr

Computed at

2025-03-23 06:59:42

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: agm045238016).

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 agm045238016
data_agm045238016
_cell_length_a     9.81725
_cell_length_b     9.81725
_cell_length_c     8.35046
_cell_angle_alpha  75.19267
_cell_angle_beta   104.80733
_cell_angle_gamma  149.02447
_cell_volume       399.37835
_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 0.77296 0.22704 0.36386 1.00000
  Pr2 Pr 0.22704 0.77296 0.63614 1.00000
  Pr3 Pr 0.40918 0.59082 0.54620 1.00000
  Pr4 Pr 0.68167 0.31833 0.90897 1.00000
  Pr5 Pr 0.86386 0.13614 0.81905 1.00000
  Pr6 Pr 0.95471 0.04529 0.27241 1.00000
  Pr7 Pr 0.13614 0.86386 0.18095 1.00000
  Pr8 Pr 0.31833 0.68167 0.09103 1.00000
  Pr9 Pr 0.59082 0.40918 0.45380 1.00000
  Pr10 Pr 0.04529 0.95471 0.72759 1.00000
  Nd1 Nd 0.50000 0.50000 0.00000 1.00000
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