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PrNdCd

Alexandria ALEX

Alex-ID: agm016907136 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
PrNdCd
Alex-ID
agm016907136
Elements
3
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
188.38
ų
Cell a
3.8287
Å
Cell b
5.6269
Å
Cell c
8.9508
Å
α angle
90.00
°
β angle
102.34
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrNdCd
Pr
2.00 · 33.3%
Nd
2.00 · 33.3%
Cd
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0012
eV/atom
Formation energy
-0.2085
eV/atom
Corrected total energy
-22.2110
eV
Raw total energy
-22.2110
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0592
eV
DOS at Fermi level
6.4793
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_30_spg11

Decomposition

Pr2NdCd3 PrNd2

Computed at

2025-04-14 10:06:00

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: agm016907136).

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 agm016907136
data_agm016907136
_cell_length_a     3.82865
_cell_length_b     5.62685
_cell_length_c     8.95080
_cell_angle_alpha  90.00000
_cell_angle_beta   102.33674
_cell_angle_gamma  90.00000
_cell_volume       188.37675
_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 0.58557 0.75000 0.16978 1.00000
  Pr2 Pr 0.41443 0.25000 0.83022 1.00000
  Nd1 Nd 0.72649 0.25000 0.45287 1.00000
  Nd2 Nd 0.27351 0.75000 0.54713 1.00000
  Cd1 Cd 0.07180 0.25000 0.14292 1.00000
  Cd2 Cd 0.92820 0.75000 0.85708 1.00000
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