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PrNd5Cd4

Alexandria ALEX

Alex-ID: agm003642007 · Space group: P4/mmm (#123)

Basic Information

Formula
PrNd5Cd4
Alex-ID
agm003642007
Elements
3
Sites
10
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
301.66
ų
Cell a
3.8148
Å
Cell b
3.8148
Å
Cell c
20.7289
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrNd5Cd4
Pr
1.00 · 10.0%
Nd
5.00 · 50.0%
Cd
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0077
eV/atom
Formation energy
-0.2431
eV/atom
Corrected total energy
-34.7708
eV
Raw total energy
-34.7708
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0077
eV
DOS at Fermi level
12.4235
Total magnetisation
1.1788
μB

Additional Information

Prototype ID

AB4C5_22_spg123

Decomposition

PrNd2Cd3 NdCd Nd

Computed at

2022-04-06 07:41:27.480617

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: agm003642007).

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 agm003642007
data_agm003642007
_cell_length_a     3.81481
_cell_length_b     3.81481
_cell_length_c     20.72894
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       301.66421
_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 0.00000 0.00000 0.00000 1.00000
  Nd1 Nd 0.50000 0.50000 0.12214 1.00000
  Nd2 Nd 0.50000 0.50000 0.31174 1.00000
  Nd3 Nd 0.50000 0.50000 0.50000 1.00000
  Nd4 Nd 0.50000 0.50000 0.68826 1.00000
  Nd5 Nd 0.50000 0.50000 0.87786 1.00000
  Cd1 Cd 0.00000 0.00000 0.21540 1.00000
  Cd2 Cd 0.00000 0.00000 0.40545 1.00000
  Cd3 Cd 0.00000 0.00000 0.59455 1.00000
  Cd4 Cd 0.00000 0.00000 0.78460 1.00000
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