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Pr5Nd2

Alexandria ALEX

Alex-ID: agm007802281 · Space group: C2/m (#12)

Basic Information

Formula
Pr5Nd2
Alex-ID
agm007802281
Elements
2
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
251.16
ų
Cell a
8.3031
Å
Cell b
8.3031
Å
Cell c
9.0532
Å
α angle
68.51
°
β angle
68.51
°
γ angle
25.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr5Nd2
Pr
5.00 · 71.4%
Nd
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0124
eV/atom
Formation energy
0.0123
eV/atom
Corrected total energy
-33.3786
eV
Raw total energy
-33.3786
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.5538
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5_217_spg12

Decomposition

PrNd2 Pr

Computed at

2024-04-23 18:48:52.536338

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: agm007802281).

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 agm007802281
data_agm007802281
_cell_length_a     8.30313
_cell_length_b     8.30313
_cell_length_c     9.05325
_cell_angle_alpha  68.50894
_cell_angle_beta   68.50894
_cell_angle_gamma  25.73649
_cell_volume       251.16069
_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 0.28551 0.28551 0.64362 1.00000
  Pr2 Pr 0.71449 0.71449 0.35638 1.00000
  Pr3 Pr 0.00000 0.00000 0.50000 1.00000
  Pr4 Pr 0.57085 0.57085 0.78695 1.00000
  Pr5 Pr 0.42915 0.42915 0.21305 1.00000
  Nd1 Nd 0.85656 0.85656 0.92904 1.00000
  Nd2 Nd 0.14344 0.14344 0.07096 1.00000
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