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Pr3Nd2

Alexandria ALEX

Alex-ID: agm007836611 · Space group: C2/m (#12)

Basic Information

Formula
Pr3Nd2
Alex-ID
agm007836611
Elements
2
Sites
5
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
179.48
ų
Cell a
6.4072
Å
Cell b
6.4072
Å
Cell c
8.2734
Å
α angle
49.88
°
β angle
49.88
°
γ angle
48.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3Nd2
Pr
3.00 · 60.0%
Nd
2.00 · 40.0%

Energy & Stability

Energy above hull
0.0157
eV/atom
Formation energy
0.0155
eV/atom
Corrected total energy
-23.8189
eV
Raw total energy
-23.8189
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.4451
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_3734_spg71

Decomposition

PrNd2 Pr

Computed at

2024-05-10 12:52:02.238691

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: agm007836611).

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 agm007836611
data_agm007836611
_cell_length_a     6.40723
_cell_length_b     6.40723
_cell_length_c     8.27341
_cell_angle_alpha  49.87750
_cell_angle_beta   49.87750
_cell_angle_gamma  48.27296
_cell_volume       179.48078
_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 0.80029 0.80029 0.10009 1.00000
  Pr2 Pr 0.00000 0.00000 0.50000 1.00000
  Pr3 Pr 0.19971 0.19971 0.89991 1.00000
  Nd1 Nd 0.39964 0.39964 0.30026 1.00000
  Nd2 Nd 0.60036 0.60036 0.69974 1.00000
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