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CePr2NdCd4

Alexandria ALEX

Alex-ID: agm033189153 · Space group: R-3m (#166)

Basic Information

Formula
CePr2NdCd4
Alex-ID
agm033189153
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
230.93
ų
Cell a
9.4642
Å
Cell b
9.4642
Å
Cell c
9.4642
Å
α angle
33.57
°
β angle
33.57
°
γ angle
33.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CePr2NdCd4
Ce
1.00 · 12.5%
Pr
2.00 · 25.0%
Nd
1.00 · 12.5%
Cd
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0292
eV/atom
Formation energy
-0.2565
eV/atom
Corrected total energy
-26.0204
eV
Raw total energy
-26.0204
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.5618
Total magnetisation
2.7313
μB

Additional Information

Prototype ID

ABC2D4_43_spg5

Decomposition

PrNdCd4 PrCd2 Pr2NdCd3 Ce

Computed at

2025-01-20 14:10:07

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: agm033189153).

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 agm033189153
data_agm033189153
_cell_length_a     9.46423
_cell_length_b     9.46423
_cell_length_c     9.46423
_cell_angle_alpha  33.57355
_cell_angle_beta   33.57355
_cell_angle_gamma  33.57355
_cell_volume       230.92561
_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
  Ce1 Ce 0.00000 0.00000 0.00000 1.00000
  Pr1 Pr 0.25085 0.25085 0.25085 1.00000
  Pr2 Pr 0.74915 0.74915 0.74915 1.00000
  Nd1 Nd 0.50000 0.50000 0.50000 1.00000
  Cd1 Cd 0.62454 0.62454 0.62454 1.00000
  Cd2 Cd 0.12541 0.12541 0.12541 1.00000
  Cd3 Cd 0.87459 0.87459 0.87459 1.00000
  Cd4 Cd 0.37546 0.37546 0.37546 1.00000
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