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Pr2Nd(AlZn)2

Alexandria ALEX

Alex-ID: agm004552425 · Space group: R-3m (#166)

Basic Information

Formula
Pr2Nd(AlZn)2
Alex-ID
agm004552425
Elements
4
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
173.05
ų
Cell a
4.5958
Å
Cell b
4.5958
Å
Cell c
9.8258
Å
α angle
76.48
°
β angle
76.48
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Nd(AlZn)2
Pr
2.00 · 28.6%
Nd
1.00 · 14.3%
Al
2.00 · 28.6%
Zn
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0835
eV/atom
Formation energy
-0.3006
eV/atom
Corrected total energy
-26.4921
eV
Raw total energy
-26.4921
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.9048
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_139_spg166

Decomposition

Pr3NdZn4 PrAl2 NdAl2

Computed at

2022-06-21 23:46:43.966865

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: agm004552425).

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 agm004552425
data_agm004552425
_cell_length_a     4.59576
_cell_length_b     4.59576
_cell_length_c     9.82584
_cell_angle_alpha  76.47552
_cell_angle_beta   76.47552
_cell_angle_gamma  60.00000
_cell_volume       173.05048
_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 0.12830 0.12830 0.61511 1.00000
  Pr2 Pr 0.87170 0.87170 0.38489 1.00000
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
  Al1 Al 0.73423 0.73423 0.79732 1.00000
  Al2 Al 0.26577 0.26577 0.20268 1.00000
  Zn1 Zn 0.60161 0.60161 0.19518 1.00000
  Zn2 Zn 0.39839 0.39839 0.80482 1.00000
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