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PrNd3Zn4

Alexandria ALEX

Alex-ID: agm017190759 · Space group: R-3m (#166)

Basic Information

Formula
PrNd3Zn4
Alex-ID
agm017190759
Elements
3
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
200.79
ų
Cell a
9.0413
Å
Cell b
9.0413
Å
Cell c
9.0413
Å
α angle
33.52
°
β angle
33.52
°
γ angle
33.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrNd3Zn4
Pr
1.00 · 12.5%
Nd
3.00 · 37.5%
Zn
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0014
eV/atom
Formation energy
-0.3027
eV/atom
Corrected total energy
-26.6356
eV
Raw total energy
-26.6356
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
8.7727
Total magnetisation
0.0009
μB

Additional Information

Prototype ID

AB3C4_9_spg5

Decomposition

PrNdZn2 PrNd5Zn6

Computed at

2024-11-01 11:38:36.523630

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: agm017190759).

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 agm017190759
data_agm017190759
_cell_length_a     9.04134
_cell_length_b     9.04134
_cell_length_c     9.04134
_cell_angle_alpha  33.52394
_cell_angle_beta   33.52394
_cell_angle_gamma  33.52394
_cell_volume       200.79096
_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 0.00000 0.00000 0.00000 1.00000
  Nd1 Nd 0.24984 0.24984 0.24984 1.00000
  Nd2 Nd 0.75016 0.75016 0.75016 1.00000
  Nd3 Nd 0.50000 0.50000 0.50000 1.00000
  Zn1 Zn 0.87453 0.87453 0.87453 1.00000
  Zn2 Zn 0.37551 0.37551 0.37551 1.00000
  Zn3 Zn 0.12547 0.12547 0.12547 1.00000
  Zn4 Zn 0.62449 0.62449 0.62449 1.00000
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