Navigation

HEAS Data Platform · Materials Science Database

Pr2Nd4Zn

Alexandria ALEX

Alex-ID: agm017676672 · Space group: I4/mmm (#139)

Basic Information

Formula
Pr2Nd4Zn
Alex-ID
agm017676672
Elements
3
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
229.43
ų
Cell a
16.9264
Å
Cell b
16.9264
Å
Cell c
16.9264
Å
α angle
167.44
°
β angle
167.44
°
γ angle
17.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Nd4Zn
Pr
2.00 · 28.6%
Nd
4.00 · 57.1%
Zn
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0130
eV/atom
Formation energy
-0.0749
eV/atom
Corrected total energy
-30.4601
eV
Raw total energy
-30.4601
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0193
eV
DOS at Fermi level
8.6406
Total magnetisation
0.0010
μB

Additional Information

Prototype ID

AB2C4_916_spg65

Decomposition

PrNd2 PrNd3Zn2 Pr

Computed at

2025-02-06 21:51:51

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: agm017676672).

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 agm017676672
data_agm017676672
_cell_length_a     16.92637
_cell_length_b     16.92637
_cell_length_c     16.92637
_cell_angle_alpha  167.43658
_cell_angle_beta   167.43658
_cell_angle_gamma  17.80333
_cell_volume       229.43442
_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 0.71051 0.71051 0.00000 1.00000
  Pr2 Pr 0.28949 0.28949 0.00000 1.00000
  Nd1 Nd 0.55437 0.55437 0.00000 1.00000
  Nd2 Nd 0.44563 0.44563 0.00000 1.00000
  Nd3 Nd 0.86719 0.86719 0.00000 1.00000
  Nd4 Nd 0.13281 0.13281 0.00000 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
Get direct link