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Pr11Nd

Alexandria ALEX

Alex-ID: agm065215467 · Space group: P2/m (#10)

Basic Information

Formula
Pr11Nd
Alex-ID
agm065215467
Elements
2
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
434.58
ų
Cell a
6.4299
Å
Cell b
7.4144
Å
Cell c
9.1158
Å
α angle
90.00
°
β angle
89.78
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr11Nd
Pr
11.00 · 91.7%
Nd
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0174
eV/atom
Formation energy
0.0173
eV/atom
Corrected total energy
-57.1877
eV
Raw total energy
-57.1877
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
22.9276
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB11_66_spg1

Decomposition

PrNd2 Pr

Computed at

2025-04-01 17:43:09

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: agm065215467).

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 agm065215467
data_agm065215467
_cell_length_a     6.42985
_cell_length_b     7.41441
_cell_length_c     9.11582
_cell_angle_alpha  90.00000
_cell_angle_beta   89.78206
_cell_angle_gamma  90.00000
_cell_volume       434.58032
_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 0.16636 0.75034 0.66705 1.00000
  Pr2 Pr 0.16636 0.24966 0.66705 1.00000
  Pr3 Pr 0.50000 0.24942 0.00000 1.00000
  Pr4 Pr 0.50000 0.75058 0.00000 1.00000
  Pr5 Pr 0.83364 0.75034 0.33295 1.00000
  Pr6 Pr 0.83364 0.24966 0.33295 1.00000
  Pr7 Pr 0.33356 0.50000 0.33320 1.00000
  Pr8 Pr 0.66680 0.00000 0.66699 1.00000
  Pr9 Pr 0.00000 0.50000 0.00000 1.00000
  Pr10 Pr 0.33320 0.00000 0.33301 1.00000
  Pr11 Pr 0.66644 0.50000 0.66680 1.00000
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
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