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PrNd2

Alexandria ALEX

Alex-ID: agm017154152 · Space group: Imma (#74)

Basic Information

Formula
PrNd2
Alex-ID
agm017154152
Elements
2
Sites
12
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
428.65
ų
Cell a
9.7987
Å
Cell b
9.7987
Å
Cell c
9.7987
Å
α angle
149.20
°
β angle
115.36
°
γ angle
73.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrNd2
Pr
4.00 · 33.3%
Nd
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0168
eV/atom
Formation energy
0.0165
eV/atom
Corrected total energy
-57.1168
eV
Raw total energy
-57.1168
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
19.0290
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_2729_spg15

Decomposition

PrNd2

Computed at

2025-04-15 08:27:21

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: agm017154152).

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 agm017154152
data_agm017154152
_cell_length_a     9.79870
_cell_length_b     9.79870
_cell_length_c     9.79870
_cell_angle_alpha  149.20086
_cell_angle_beta   115.35950
_cell_angle_gamma  73.30577
_cell_volume       428.64636
_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 0.41669 0.16669 0.25000 1.00000
  Pr2 Pr 0.75020 0.50020 0.25000 1.00000
  Pr3 Pr 0.58331 0.83331 0.75000 1.00000
  Pr4 Pr 0.24980 0.49980 0.75000 1.00000
  Nd1 Nd 0.16589 0.66681 0.49907 1.00000
  Nd2 Nd 0.33226 0.33319 0.99907 1.00000
  Nd3 Nd 0.50000 0.00000 0.50000 1.00000
  Nd4 Nd 0.83411 0.33319 0.50093 1.00000
  Nd5 Nd 0.00000 0.00000 0.00000 1.00000
  Nd6 Nd 0.66774 0.66681 0.00093 1.00000
  Nd7 Nd 0.08314 0.83314 0.25000 1.00000
  Nd8 Nd 0.91686 0.16686 0.75000 1.00000
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