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Pr9Nd

Alexandria ALEX

Alex-ID: agm061476321 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
Pr9Nd
Alex-ID
agm061476321
Elements
2
Sites
20
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
722.04
ų
Cell a
11.7193
Å
Cell b
5.2570
Å
Cell c
11.7199
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr9Nd
Pr
18.00 · 90.0%
Nd
2.00 · 10.0%

Energy & Stability

Energy above hull
0.0126
eV/atom
Formation energy
0.0126
eV/atom
Corrected total energy
-95.4043
eV
Raw total energy
-95.4043
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0031
eV
DOS at Fermi level
32.0641
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB9_53_spg11

Decomposition

PrNd2 Pr

Computed at

2025-03-23 07:09:55

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: agm061476321).

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 agm061476321
data_agm061476321
_cell_length_a     11.71926
_cell_length_b     5.25699
_cell_length_c     11.71988
_cell_angle_alpha  90.00000
_cell_angle_beta   89.99790
_cell_angle_gamma  90.00000
_cell_volume       722.03941
_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 0.45017 0.75000 0.40018 1.00000
  Pr2 Pr 0.54983 0.25000 0.59982 1.00000
  Pr3 Pr 0.64982 0.75000 0.79949 1.00000
  Pr4 Pr 0.35018 0.25000 0.20051 1.00000
  Pr5 Pr 0.24985 0.75000 0.00051 1.00000
  Pr6 Pr 0.75015 0.25000 0.99949 1.00000
  Pr7 Pr 0.55030 0.75000 0.09998 1.00000
  Pr8 Pr 0.44970 0.25000 0.90002 1.00000
  Pr9 Pr 0.85050 0.75000 0.20009 1.00000
  Pr10 Pr 0.14950 0.25000 0.79991 1.00000
  Pr11 Pr 0.34920 0.75000 0.70002 1.00000
  Pr12 Pr 0.65080 0.25000 0.29998 1.00000
  Pr13 Pr 0.75079 0.75000 0.49962 1.00000
  Pr14 Pr 0.24921 0.25000 0.50038 1.00000
  Pr15 Pr 0.14969 0.75000 0.30088 1.00000
  Pr16 Pr 0.85031 0.25000 0.69912 1.00000
  Pr17 Pr 0.95002 0.75000 0.89950 1.00000
  Pr18 Pr 0.04998 0.25000 0.10050 1.00000
  Nd1 Nd 0.04966 0.75000 0.59972 1.00000
  Nd2 Nd 0.95034 0.25000 0.40028 1.00000
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