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Pr3NdZn

Alexandria ALEX

Alex-ID: agm017363707 · Space group: C2/m (#12)

Basic Information

Formula
Pr3NdZn
Alex-ID
agm017363707
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
318.82
ų
Cell a
11.8713
Å
Cell b
11.8713
Å
Cell c
7.4213
Å
α angle
81.01
°
β angle
98.99
°
γ angle
162.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3NdZn
Pr
6.00 · 60.0%
Nd
2.00 · 20.0%
Zn
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0173
eV/atom
Formation energy
-0.1049
eV/atom
Corrected total energy
-41.8535
eV
Raw total energy
-41.8535
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0148
eV
DOS at Fermi level
13.7018
Total magnetisation
0.0132
μB

Additional Information

Prototype ID

ABC3_9950_spg2

Decomposition

PrNd3Zn2 PrNdZn2 Pr

Computed at

2025-01-19 14:13:29

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: agm017363707).

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 agm017363707
data_agm017363707
_cell_length_a     11.87129
_cell_length_b     11.87129
_cell_length_c     7.42131
_cell_angle_alpha  81.01146
_cell_angle_beta   98.98854
_cell_angle_gamma  162.01781
_cell_volume       318.81635
_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 0.41917 0.58083 0.45915 1.00000
  Pr2 Pr 0.58083 0.41917 0.54085 1.00000
  Pr3 Pr 0.19469 0.80531 0.34701 1.00000
  Pr4 Pr 0.80531 0.19469 0.65299 1.00000
  Pr5 Pr 0.58084 0.41916 0.03970 1.00000
  Pr6 Pr 0.41916 0.58084 0.96030 1.00000
  Nd1 Nd 0.19510 0.80490 0.84772 1.00000
  Nd2 Nd 0.80490 0.19510 0.15228 1.00000
  Zn1 Zn 0.99971 0.00029 0.74983 1.00000
  Zn2 Zn 0.00029 0.99971 0.25017 1.00000
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