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Pr4Nd5

Alexandria ALEX

Alex-ID: agm007887499 · Space group: C2/m (#12)

Basic Information

Formula
Pr4Nd5
Alex-ID
agm007887499
Elements
2
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
321.76
ų
Cell a
6.4034
Å
Cell b
6.4034
Å
Cell c
11.0929
Å
α angle
73.23
°
β angle
73.23
°
γ angle
48.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr4Nd5
Pr
4.00 · 44.4%
Nd
5.00 · 55.6%

Energy & Stability

Energy above hull
0.0148
eV/atom
Formation energy
0.0146
eV/atom
Corrected total energy
-42.8666
eV
Raw total energy
-42.8666
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.2186
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A4B5_437_spg12

Decomposition

PrNd2 Pr

Computed at

2024-05-05 08:07:46.251295

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: agm007887499).

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 agm007887499
data_agm007887499
_cell_length_a     6.40341
_cell_length_b     6.40341
_cell_length_c     11.09291
_cell_angle_alpha  73.22887
_cell_angle_beta   73.22887
_cell_angle_gamma  48.21399
_cell_volume       321.76130
_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 0.66664 0.66664 0.77810 1.00000
  Pr2 Pr 0.33336 0.33336 0.22190 1.00000
  Pr3 Pr 0.00011 0.00011 0.66679 1.00000
  Pr4 Pr 0.99989 0.99989 0.33321 1.00000
  Nd1 Nd 0.33333 0.33333 0.55565 1.00000
  Nd2 Nd 0.66667 0.66667 0.44435 1.00000
  Nd3 Nd 0.33305 0.33305 0.88917 1.00000
  Nd4 Nd 0.66695 0.66695 0.11083 1.00000
  Nd5 Nd 0.00000 0.00000 0.00000 1.00000
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