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PrNd3Cd4

Alexandria ALEX

Alex-ID: agm064409786 · Space group: I4/mmm (#139)

Basic Information

Formula
PrNd3Cd4
Alex-ID
agm064409786
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
230.57
ų
Cell a
8.6379
Å
Cell b
8.6379
Å
Cell c
8.6379
Å
α angle
143.13
°
β angle
143.13
°
γ angle
53.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrNd3Cd4
Pr
1.00 · 12.5%
Nd
3.00 · 37.5%
Cd
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0019
eV/atom
Formation energy
-0.3117
eV/atom
Corrected total energy
-25.2886
eV
Raw total energy
-25.2886
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
9.8730
Total magnetisation
1.5158
μB

Additional Information

Prototype ID

AB3C4_344_spg139

Decomposition

PrNd2Cd3 NdCd

Computed at

2024-11-01 16:19:59.957335

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: agm064409786).

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 agm064409786
data_agm064409786
_cell_length_a     8.63786
_cell_length_b     8.63786
_cell_length_c     8.63786
_cell_angle_alpha  143.13145
_cell_angle_beta   143.13145
_cell_angle_gamma  53.12808
_cell_volume       230.56649
_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 0.50000 0.50000 0.00000 1.00000
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
  Nd2 Nd 0.75050 0.75050 0.00000 1.00000
  Nd3 Nd 0.24950 0.24950 0.00000 1.00000
  Cd1 Cd 0.37416 0.87416 0.50000 1.00000
  Cd2 Cd 0.62584 0.12584 0.50000 1.00000
  Cd3 Cd 0.12584 0.62584 0.50000 1.00000
  Cd4 Cd 0.87416 0.37416 0.50000 1.00000
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