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Pr3Nd2Zr

Alexandria ALEX

Alex-ID: agm018901685 · Space group: C2/m (#12)

Basic Information

Formula
Pr3Nd2Zr
Alex-ID
agm018901685
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
401.14
ų
Cell a
10.3966
Å
Cell b
10.3966
Å
Cell c
12.6018
Å
α angle
59.69
°
β angle
120.31
°
γ angle
159.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3Nd2Zr
Pr
6.00 · 50.0%
Nd
4.00 · 33.3%
Zr
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0911
eV/atom
Formation energy
0.0910
eV/atom
Corrected total energy
-63.7980
eV
Raw total energy
-63.7980
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0097
eV
DOS at Fermi level
14.6677
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_2573_spg12

Decomposition

Pr PrNd2 Zr

Computed at

2025-04-14 15:46:23

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: agm018901685).

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 agm018901685
data_agm018901685
_cell_length_a     10.39661
_cell_length_b     10.39661
_cell_length_c     12.60178
_cell_angle_alpha  59.69169
_cell_angle_beta   120.30831
_cell_angle_gamma  159.94289
_cell_volume       401.13867
_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 0.66953 0.33047 0.73643 1.00000
  Pr2 Pr 0.33368 0.66632 0.79151 1.00000
  Pr3 Pr 0.00000 0.00000 0.00000 1.00000
  Pr4 Pr 0.33047 0.66953 0.26357 1.00000
  Pr5 Pr 0.00000 0.00000 0.50000 1.00000
  Pr6 Pr 0.66632 0.33368 0.20849 1.00000
  Nd1 Nd 0.16505 0.83495 0.46907 1.00000
  Nd2 Nd 0.50889 0.49111 0.76463 1.00000
  Nd3 Nd 0.83495 0.16505 0.53093 1.00000
  Nd4 Nd 0.49111 0.50889 0.23537 1.00000
  Zr1 Zr 0.82142 0.17858 0.02450 1.00000
  Zr2 Zr 0.17858 0.82142 0.97550 1.00000
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