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Pr3NdZn3

Alexandria ALEX

Alex-ID: agm003545238 · Space group: Cmmm (#65)

Basic Information

Formula
Pr3NdZn3
Alex-ID
agm003545238
Elements
3
Sites
14
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
396.46
ų
Cell a
7.3766
Å
Cell b
7.3766
Å
Cell c
7.2862
Å
α angle
90.00
°
β angle
90.00
°
γ angle
89.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3NdZn3
Pr
6.00 · 42.9%
Nd
2.00 · 14.3%
Zn
6.00 · 42.9%

Energy & Stability

Energy above hull
0.0762
eV/atom
Formation energy
-0.1828
eV/atom
Corrected total energy
-48.4771
eV
Raw total energy
-48.4771
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0176
eV
DOS at Fermi level
17.1895
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

AB3C3_294_spg65

Decomposition

PrNdZn2 Pr2Zn

Computed at

2022-04-04 12:49:30.735050

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: agm003545238).

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 agm003545238
data_agm003545238
_cell_length_a     7.37657
_cell_length_b     7.37656
_cell_length_c     7.28615
_cell_angle_alpha  90.00170
_cell_angle_beta   90.00171
_cell_angle_gamma  89.65914
_cell_volume       396.45943
_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 0.75080 0.75080 0.49991 1.00000
  Pr2 Pr 0.25080 0.74920 0.50000 1.00000
  Pr3 Pr 0.74920 0.25080 0.50000 1.00000
  Pr4 Pr 0.25202 0.74798 0.00000 1.00000
  Pr5 Pr 0.74798 0.25202 1.00000 1.00000
  Pr6 Pr 0.24920 0.24920 0.50009 1.00000
  Nd1 Nd 0.75218 0.75218 0.99996 1.00000
  Nd2 Nd 0.24782 0.24782 0.00004 1.00000
  Zn1 Zn 0.00004 0.00004 0.24838 1.00000
  Zn2 Zn 0.99997 0.50005 0.75159 1.00000
  Zn3 Zn 0.50005 0.99997 0.75159 1.00000
  Zn4 Zn 0.00003 0.49995 0.24841 1.00000
  Zn5 Zn 0.49995 0.00003 0.24841 1.00000
  Zn6 Zn 0.99996 0.99996 0.75162 1.00000
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