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Pr2Nd3Zr

Alexandria ALEX

Alex-ID: agm014091908 · Space group: C2/c (#15)

Basic Information

Formula
Pr2Nd3Zr
Alex-ID
agm014091908
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
396.27
ų
Cell a
9.5354
Å
Cell b
9.5354
Å
Cell c
6.1964
Å
α angle
89.77
°
β angle
90.23
°
γ angle
135.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Nd3Zr
Pr
4.00 · 33.3%
Nd
6.00 · 50.0%
Zr
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0972
eV/atom
Formation energy
0.0970
eV/atom
Corrected total energy
-63.7024
eV
Raw total energy
-63.7024
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
14.2542
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_91_spg193

Decomposition

Pr PrNd2 Zr

Computed at

2025-04-14 15:26:47

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: agm014091908).

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 agm014091908
data_agm014091908
_cell_length_a     9.53539
_cell_length_b     9.53539
_cell_length_c     6.19642
_cell_angle_alpha  89.77245
_cell_angle_beta   90.22755
_cell_angle_gamma  135.30342
_cell_volume       396.26532
_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 0.79426 0.46877 0.40856 1.00000
  Pr2 Pr 0.53123 0.20574 0.90856 1.00000
  Pr3 Pr 0.46877 0.79426 0.09144 1.00000
  Pr4 Pr 0.20574 0.53123 0.59144 1.00000
  Nd1 Nd 0.63776 0.63776 0.75000 1.00000
  Nd2 Nd 0.36224 0.36224 0.25000 1.00000
  Nd3 Nd 0.04077 0.72205 0.92515 1.00000
  Nd4 Nd 0.72205 0.04077 0.57485 1.00000
  Nd5 Nd 0.27795 0.95923 0.42515 1.00000
  Nd6 Nd 0.95923 0.27795 0.07485 1.00000
  Zr1 Zr 0.89403 0.89403 0.25000 1.00000
  Zr2 Zr 0.10597 0.10597 0.75000 1.00000
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