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Pr2Nd4Cd

Alexandria ALEX

Alex-ID: agm018900340 · Space group: I4/mmm (#139)

Basic Information

Formula
Pr2Nd4Cd
Alex-ID
agm018900340
Elements
3
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
236.72
ų
Cell a
17.2492
Å
Cell b
17.2492
Å
Cell c
17.2492
Å
α angle
167.60
°
β angle
167.60
°
γ angle
17.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Nd4Cd
Pr
2.00 · 28.6%
Nd
4.00 · 57.1%
Cd
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0135
eV/atom
Formation energy
-0.0765
eV/atom
Corrected total energy
-30.1167
eV
Raw total energy
-30.1167
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0062
eV
DOS at Fermi level
8.9313
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

AB2C4_916_spg65

Decomposition

Pr2NdCd3 PrNd2 Nd

Computed at

2025-02-07 02:04:50

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: agm018900340).

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 agm018900340
data_agm018900340
_cell_length_a     17.24922
_cell_length_b     17.24922
_cell_length_c     17.24922
_cell_angle_alpha  167.59793
_cell_angle_beta   167.59793
_cell_angle_gamma  17.57376
_cell_volume       236.71613
_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 0.71167 0.71167 0.00000 1.00000
  Pr2 Pr 0.28833 0.28833 0.00000 1.00000
  Nd1 Nd 0.56057 0.56057 0.00000 1.00000
  Nd2 Nd 0.43943 0.43943 0.00000 1.00000
  Nd3 Nd 0.86464 0.86464 0.00000 1.00000
  Nd4 Nd 0.13536 0.13536 0.00000 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
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