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Pr2Nd2Zn3

Alexandria ALEX

Alex-ID: agm012114087 · Space group: I4/mmm (#139)

Basic Information

Formula
Pr2Nd2Zn3
Alex-ID
agm012114087
Elements
3
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
188.57
ų
Cell a
13.9544
Å
Cell b
13.9544
Å
Cell c
13.9544
Å
α angle
164.72
°
β angle
164.72
°
γ angle
21.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Nd2Zn3
Pr
2.00 · 28.6%
Nd
2.00 · 28.6%
Zn
3.00 · 42.9%

Energy & Stability

Energy above hull
0.0060
eV/atom
Formation energy
-0.2547
eV/atom
Corrected total energy
-24.7304
eV
Raw total energy
-24.7304
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0224
eV
DOS at Fermi level
7.4437
Total magnetisation
0.0005
μB

Additional Information

Prototype ID

A2B2C3_51_spg65

Decomposition

PrNd3Zn2 PrNdZn2 Pr

Computed at

2024-08-18 14:02:47.328375

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: agm012114087).

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 agm012114087
data_agm012114087
_cell_length_a     13.95443
_cell_length_b     13.95443
_cell_length_c     13.95443
_cell_angle_alpha  164.72483
_cell_angle_beta   164.72483
_cell_angle_gamma  21.66732
_cell_volume       188.57295
_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 0.43304 0.43304 0.00000 1.00000
  Pr2 Pr 0.56696 0.56696 0.00000 1.00000
  Nd1 Nd 0.29936 0.29936 0.00000 1.00000
  Nd2 Nd 0.70064 0.70064 0.00000 1.00000
  Zn1 Zn 0.13576 0.13576 0.00000 1.00000
  Zn2 Zn 0.00000 0.00000 0.00000 1.00000
  Zn3 Zn 0.86424 0.86424 0.00000 1.00000
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